Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure, Hirshfeld surface, DFT, mol­ecular docking of 1-[(6-tert-butyl-2-oxo-2H-chromen-4-yl)meth­yl]-4,4-di­methyl­piperidine-2,6-dione and cytotoxic effects on breast cancer (MDA-MB 231), human alveolar basal epithelial (A549) cell lines","authors":"M. Sunitha Kumari ,&nbsp;M. Harish Kumar ,&nbsp;D. V. Deevith ,&nbsp;H. C. Devarajegowda ,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989025001550","DOIUrl":"10.1107/S2056989025001550","url":null,"abstract":"<div><div>The title compound was synthesized by S_N2 reaction of bromo­methyl coumarin with 4,4-di­methyl­piperidine-2,6-dione. Its crystal structure was determined and a Hirshfeld surface analysis was performed along with DFT, mol­ecular docking and biological activity studies.</div></div><div><div>The title compound, C₂₁H₂₅NO₄, was synthesized by S_N2 reaction of bromo­methyl coumarin with 4,4-di­methyl­piperidine-2,6-dione. The mol­ecule crystalizes in the monoclinic system with space group <em>C</em>2/<em>c</em>. The coumarin unit is almost planar with a dihedral angle between the aromatic rings of 0.81 (2)° and an r.m.s deviation of 0.042 Å. The piperidine ring adopts a chair conformation with the two methyl groups, one methyl group occupying an axial position and the other an equatorial position, exhibiting maximum stability. In the crystal, C—H⋯O inter­actions lead to the formation of head-to-head dimers with an <em>R</em>₂²(8)graph-set motif and <em>R</em>₂¹(9) and <em>R</em>₂²(10) ring motifs along [001] and [100]. π–π inter­actions [centroid–centroid distances = 3.885 (2) and 3.744 (2) Å] are also observed. A Hirshfeld surface analysis was carried out, with the two-dimensional fingerprint plots indicating that the major contributions to the crystal packing are from H⋯H(57%), O⋯H(29.3%) and C⋯H(8.1%) inter­actions. The energy framework calculations reveal that dispersion energy (<em>E</em>_dis= −267.7 kJ mol⁻¹) dominates the other energies. The mol­ecular structure was optimized by density functional theory calculations using the B3LYP/6–311+G(d,p) basis set. The HOMO and LOMO orbitals were generated to determine the energy gap, which is 4.245 eV. Mol­ecular docking studies were carried out for the title mol­ecule as ligand and a protein as receptor giving binding affinities of −9.5 kcal mol⁻¹ for PDB ID: 5HG8 and −8.2 kcal mol⁻¹ for PDB ID:6 NLV. The compound was further subjected to biological studies against human cancer cell lines, namely cryopreserved triple negative human breast adenocarcinoma cells (MDA-MB-231cells) and adenocarcinomic human alveolar basal epithelial cells (A549 cells) giving IC₅₀values of 11.57 and 9.34 µ<em>M</em>, respectively. The cytotoxicity results showed a good safety profile against HEK293 cell lines.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 257-263"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891594/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603191","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure, Hirshfeld surface and crystal void analysis of 4-fluoro­benzo[c][1,2,5]selena­diazol-1-ium chloride","authors":"Atash V. Gurbanov ,&nbsp;Tuncer Hökelek ,&nbsp;Gunay Z. Mammadova ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S2056989025001379","DOIUrl":"10.1107/S2056989025001379","url":null,"abstract":"<div><div>Charge-assisted chalcogen bonds with Se⋯Cl separations of 2.883 (2) and 3.030 (2) Å aggregate the title compound into a supra­molecular dimer.</div></div><div><div>The asymmetric unit of the title salt, C₆H₄FN₂Se⁺·Cl⁻, contains one planar 4-fluoro­benzo[<em>c</em>][1,2,5]selena­diazol-1-ium mol­ecular cation and a chloride anion. In the crystal, inter­molecular N—H⋯Cl hydrogen bonds link the 4-fluoro­benzo[<em>c</em>][1,2,5]selena­diazol-1-ium mol­ecules, which are arranged in parallel layers along (104), to the chloride anions. The cationic layers, in turn, are stacked along [001]. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯Cl/Cl⋯H (22.6%), H⋯F/F⋯H (13.9%), H⋯N/N⋯H (11.9%), H⋯C/C⋯H (10.2%) and H⋯H (7.7%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 44.80 ų and 5.91%, showing that there is no large cavity in the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 252-256"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891591/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structures of five fluorinated diphenidine derivatives","authors":"Ryan E. Mewis ,&nbsp;Matthew C. Hulme ,&nbsp;Jack Marron ,&nbsp;Stuart K. Langley ,&nbsp;Oliver B. Sutcliffe ,&nbsp;Sophie L. Benjamin","doi":"10.1107/S2056989025001288","DOIUrl":"10.1107/S2056989025001288","url":null,"abstract":"<div><div>The crystal structures of five fluorinated diphenidine mol­ecules obtained as their hydro­chloride salts are reported.</div></div><div><div>Diphenidine (<strong>1a</strong>), a dissociative anaesthetic, was first reported in 2013. Since then, a number of derivatives <em>e.g.</em> 2-methoxphenidine (<strong>1b</strong>) have been produced by clandestine laboratories and sold as <em>research chemicals</em>. Fluorinated diphenidines, namely, [1-(2,6-di­fluoro­phen­yl)-2-phenyl­eth­yl]di­methyl­aza­nium chloride, C₁₆H₁₈F₂N⁺·Cl⁻, (<strong>I</strong>), [1-(2,6-di­fluoro­phen­yl)-2-phenyl­eth­yl](eth­yl)aza­nium chloride di­chloro­methane hemisolvate, 2C₁₆H₁₈F₂N⁺·2Cl⁻·CH₂Cl₂, (<strong>II</strong>), <em>tert</em>-but­yl[1-(2,6-di­fluoro­phen­yl)-2-phenyl­eth­yl]aza­nium chloride, C₁₈H₂₂F₂N⁺·Cl⁻, (<strong>III</strong>), 1-[1-(2,6-di­fluoro­phen­yl)-2-phenyl­eth­yl]pyrrolidin-1-ium chloride, C₁₈H₂₀F₂N⁺·Cl⁻, (<strong>IV</strong>), and 1-[1-(2,3,4,5,6-penta­fluoro­phen­yl)-2-phenyl­eth­yl]piperidin-1-ium chloride, C₁₉H₁₉F₅N⁺·Cl⁻, (<strong>V</strong>), were synthesized and structurally characterized by ¹H, ¹³C and ¹⁹F NMR spectroscopy, and single-crystal X-ray diffraction. All five structures exhibit hydrogen bonding between the quaternary amine hydrogen atoms and the chlorine. The N—H⋯Cl distances for (<strong>II</strong>) and (<strong>III</strong>) range from 2.21 to 2.31 Å, whereas (<strong>I</strong>), (<strong>IV</strong>) and (<strong>V</strong>) exhibit shorter N—H⋯Cl distances (2.07–2.20 Å). Compounds (<strong>IV</strong>) and (<strong>V</strong>) include pyrrolidine and piperidine rings, respectively; the pyrrolidine ring adopts an envelope conformation whereas the piperidine ring adopts a chair conformation. The crystal packing in compounds (<strong>I</strong>)–(<strong>V</strong>) is characterized by C—H⋯π inter­actions; no π–π inter­actions are observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 229-234"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891590/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603319","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld analysis of a novel supra­molecular compound [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O","authors":"Guzal Nuralieva ,&nbsp;Oydinoy Umirzakova ,&nbsp;Batirbay Torambetov ,&nbsp;Abdusamat Rasulov ,&nbsp;Jamshid Ashurov ,&nbsp;Shakhnoza Kadirova","doi":"10.1107/S2056989025001136","DOIUrl":"10.1107/S2056989025001136","url":null,"abstract":"<div><div>The mol­ecular and crystal structures of the coordination compound [Co(tsc)₃]₂[Co(cit)₂](NO₃)₄·4H₂O are reported. Fingerprint plots were generated to investigate various inter­molecular inter­actions.</div></div><div><div>A new cobalt complex, bis­[tris­(amino­thio­urea)cobalt(III)] bis­[2-(carb­oxy­methyl)-2-hy­droxy­butane­dioato]cobalt(II) tetra­nitrate tetra­hydrate, [Co(CH₅N₃S)₃][Co(C₆H₆O₇)₂]_0.5(NO₃)₂·2H₂O, designated as [Co(tsc)₃]₂[Co(cit)₂](NO₃)₄·4H₂O, was synthesized. Two crystallographically independent cobalt centers are present. In the first, the central metal atom is chelated by three thio­semicarbazide ligands in a bidentate fashion whereas the second, positioned on a crystallographic inversion center, is hexa­coordinated by two citrate anions in a distorted octa­hedral geometry. Additionally, two water mol­ecules and two nitrate anions are present in the asymmetric unit. Hirshfeld surface analysis revealed that the presence of numerous donor and acceptor groups in the complex, which facilitate hydrogen-bonding inter­actions that contribute significantly to the overall cohesion of the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 248-251"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891588/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603329","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4′-[(4-bromobenzo­yl)­oxy]biphenyl-4-carboxyl­ate: a compound with bromine⋯oxygen contacts","authors":"Hanumaiah Anilkumar ,&nbsp;Selvaraj Selvanandan ,&nbsp;Metikurke Amruthesh Omkariah ,&nbsp;Mahadevaiah Harish Kumar ,&nbsp;Hosapalya Thimmaiah Srinivasa ,&nbsp;Bandrehalli Siddagangaiah Palakshamurthy","doi":"10.1107/S2056989025001604","DOIUrl":"10.1107/S2056989025001604","url":null,"abstract":"<div><div>Br⋯O contacts between neighboring mol­ecules are present in the crystal of the title compound. Its photophysical properties were estimated by solvatochromic method.</div></div><div><div>In the mol­ecular title compound, C₂₁H₁₅BrO₄, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°. The dihedral angle between the aromatic rings of the biphenyl fragment is 5.78 (4)°. The torsion angles across the ester groups associated with bromo-benzene and methyl moieties are 178.0 (1) and 176.86 (2)°, respectively, revealing an <em>anti</em>-periplanar conformation in both cases. In the crystal, the packing of the mol­ecules is stabilized by Br⋯O contacts running infinitely along [001]. In addition, the crystal packing is consolidated by various C—H⋯π inter­actions. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing arise from H⋯H (27.1%), C⋯H/H⋯C (39.3%), O⋯H/H⋯O (15.4%) and Br⋯H/H⋯Br (10.6%) contacts. The net inter­action energies for the title compound were computed as <em>E</em>_ele = −41.9 kJ mol⁻¹, <em>E</em>_pol = −11 kJ mol⁻¹, <em>E</em>_dis = −209.7 kJ mol⁻¹ and <em>E</em>_rep = 108.9 kJ mol⁻¹, with a total inter­action energy <em>E</em>_tot of −167.9 kJ mol⁻¹. The ground-state dipole moment (μ_g) is calculated as 1.2936 debye and the energy gap between HOMO and LUMO orbitals is 4.5203 eV as calculated with density functional theory using the B3LYP/6–31 G level basis set. The electronic absorption and fluorescence spectra of the compound were recorded and studied in different solvents by varying polarity. These results were used to elucidate the solvatochromic properties, and spectral deviations were studied by the linear solvation energy relationship. Lippert, Bakhshiev, and Bilot–Kawski–Chamma–Viallet equations were used to estimate the ground and excited-state dipole moments (μ_e). The excited dipole moment is found to be higher than the ground state dipole moment, which indicates that π-electrons are more distributed in polar excited mol­ecules.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 264-270"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891586/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603288","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, Hirshfeld surface analysis, DFT and mol­ecular docking studies of 4′-(benz­yloxy)-[1,1′-biphen­yl]-3-carb­oxy­lic acid","authors":"M. Harish Kumar ,&nbsp;M. Vinduvahini ,&nbsp;H. T. Srinivasa ,&nbsp;H. C. Devarajegowda ,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989025001021","DOIUrl":"10.1107/S2056989025001021","url":null,"abstract":"<div><div>The title mol­ecule was studied by single-crystal X-ray analysis to determine its mol­ecular structure and investigate the inter­actions present. Theoretical (obtained by DFT) and experimental parameters were compared. In addition, Hirshfeld surface analysis and mol­ecular docking studies were performed for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant.</div></div><div><div>In the title compound, C₂₀H₁₆O₃, intra­molecular C— H⋯O hydrogen bonds are observed. The dihedral angles between the aromatic benzoic acid ring and the two adjacent aromatic rings are 26.09 (4) and 69.93 (8)°, while the dihedral angle between the aromatic rings connected by the C—O—C—C [torsion angle = −175.9 (2)°] link is 89.11 (3)°. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate <em>R</em>₂²(8) ring motifs. These dimers are further linked by C—H⋯π inter­actions, forming mol­ecular sheets along (010). The mol­ecular structure was optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level and the bond lengths, angles and torsion angles were compared with experimental values obtained by X-ray diffraction. The HOMO and LUMO were calculated, the energy gap between them being 4.3337 eV. Further, the inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis and fingerprint plots and energy frameworks were generated. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing are from H⋯H (39.7%), H⋯C (39.0%) and H⋯O (18.0%) inter­actions. The energy framework calculations reveal that the dispersion energy (<em>E</em>_dis= 201.0 kJ mol⁻¹) dominates the other energies. Mol­ecular docking studies were carried out for the title compound as a ligand and the SARS-Covid-2 (PDB ID:8BEC) protein, specifically the Omicron variant, was used as a receptor giving a binding affinity of −7.6 kcal mol⁻¹.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 3","pages":"Pages 208-213"},"PeriodicalIF":0.5,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11891595/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143603112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Syntheses and structures of two coordination polymers formed by Ni(cyclam)2+ cations and sulfate anions","authors":"Liudmyla V. Tsymbal ,&nbsp;Irina L. Andriichuk ,&nbsp;Lucian G. Bahrin ,&nbsp;Yaroslaw D. Lampeka","doi":"10.1107/S2056989024012337","DOIUrl":"10.1107/S2056989024012337","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The coordination polyhedra of the complex cations in the one-dimensional title coordination polymers represent tetra­gonally distorted &lt;em&gt;trans&lt;/em&gt;-NiN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; octa­hedra with the four N atoms of the macrocyclic ligand forming the equatorial plane and two O atoms of the sulfate anions occupying the axial positions.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;The asymmetric units of &lt;em&gt;catena&lt;/em&gt;-poly[[(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ&lt;sup&gt;4&lt;/sup&gt;&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;8&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;11&lt;/sup&gt;)nickel(II)]-μ&lt;sub&gt;2&lt;/sub&gt;-sulfato-κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;:&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;], [Ni(SO&lt;sub&gt;4&lt;/sub&gt;)(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt;)]&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt; (&lt;strong&gt;I&lt;/strong&gt;), and &lt;em&gt;catena&lt;/em&gt;-poly[[(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ&lt;sup&gt;4&lt;/sup&gt;&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;8&lt;/sup&gt;,&lt;em&gt;N&lt;/em&gt;&lt;sup&gt;11&lt;/sup&gt;)nickel(II)]-μ&lt;sub&gt;2&lt;/sub&gt;-sul­fato-κ&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;:&lt;em&gt;O&lt;/em&gt;&lt;sup&gt;4&lt;/sup&gt;] hemi[4,4′,4′′,4′′′-(2,2′,4,4′,6,6′-hexa­methyl-[1,1′-biphen­yl]-3,3′,5,5′-tetra­yl)tetra­benzoic acid] nona­hydrate], {[Ni(SO&lt;sub&gt;4&lt;/sub&gt;)(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;24&lt;/sub&gt;N&lt;sub&gt;4&lt;/sub&gt;)]&lt;sub&gt;2&lt;/sub&gt;·C&lt;sub&gt;46&lt;/sub&gt;H&lt;sub&gt;38&lt;/sub&gt;O&lt;sub&gt;8&lt;/sub&gt;·18H&lt;sub&gt;2&lt;/sub&gt;O}&lt;sub&gt;&lt;em&gt;n&lt;/em&gt;&lt;/sub&gt; (&lt;strong&gt;II&lt;/strong&gt;), consist of two crystallographically unique centrosymmetric macrocyclic dications and a sulfate dianion. In &lt;strong&gt;II&lt;/strong&gt; it includes additionally a mol­ecule of the undissociated acid (2,2′,4,4′,6,6′-hexa­meth­yl[1,1′-biphen­yl]-3,3′,5,5′-tetra­yl)tetra­(benzoic acid) located on a crystallographic twofold axis and nine highly disordered water mol­ecules of crystallization. In both compounds, the metal ions are coordinated in the equatorial plane by the four secondary N atoms of the macrocyclic ligand, which adopts the most energetic­ally stable &lt;em&gt;trans&lt;/em&gt;-III conformation. Two O atoms of the sulfate anions occupy the &lt;em&gt;trans&lt;/em&gt;-axial positions resulting in a slightly tetra­gonally distorted &lt;em&gt;trans&lt;/em&gt;-NiN&lt;sub&gt;4&lt;/sub&gt;O&lt;sub&gt;2&lt;/sub&gt; octa­hedral coordination geometry. The crystals of both compounds are composed of parallel coordination polymeric chains running along the [101] and [100] directions in &lt;strong&gt;I&lt;/strong&gt; and &lt;strong&gt;II&lt;/strong&gt;, respectively. The distances between the neighboring metal ions in the chains are significantly different [6.5121 (6) Å in &lt;strong&gt;I&lt;/strong&gt; and 6.0649 (3) Å in &lt;strong&gt;II&lt;/strong&gt;] and this peculiarity is explained by the different spatial directivity of the Ni—O coordination bonds (different S—O—Ni angles). As a result of the C—H⋯O hydrogen bonds between the methyl­ene groups of the macrocyclic ligands and the non-coordinated O atoms of the sulfate anion, the coordination-polymeric chains in &lt;strong&gt;I&lt;/strong&gt; are arranged in the two-dimensional layers oriented parallel to the (010) and (101) planes, the inter­section of which provides the three-dimensional coherence of the crystals. The three","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 90-95"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799785/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Syntheses, crystal structures, Hirshfeld surface analyses and crystal voids of 1-(4-bromo­phen­yl)-2,2-di­chloro­ethan-1-one and 2,2-di­bromo-1-(p-tol­yl)ethan-1-one","authors":"Atash V. Gurbanov ,&nbsp;Firudin I. Guseinov ,&nbsp;Aida I. Samigullina ,&nbsp;Tuncer Hökelek ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S205698902500012X","DOIUrl":"10.1107/S205698902500012X","url":null,"abstract":"<div><div>The asymmetric units of the compounds, (I) and (II), contain two and one crystallographically independent mol­ecules, respectively. In crystals of (I) and (II), inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the <em>b</em>-axis direction. In crystal of (I), there are π–π inter­actions between the centroids of the parallel rings while neither π–π nor C—H⋯ π(ring) inter­actions are present in (II).</div></div><div><div>The asymmetric units of the compounds, C₈H₅BrCl₂O (I), and C₉H₈Br₂O (II), contain two and one crystallographically independent mol­ecules, respectively. In compound (I), the planar rings are oriented at a dihedral angle of 13.23 (8)°. In crystals of both compounds, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the <em>b</em>-axis direction. In crystal of (I), there are π–π inter­actions between the centroids of the parallel rings with centroid-to-centroid distances of 3.5974 (14), 3.6178 (16) and 3.9387 (16) Å while neither π–π nor C—H⋯ π(ring) inter­actions are present in (II). The Hirshfeld surface analyses of the crystal structures indicate that the most important contributions for the crystal packings are from H⋯Cl/Cl⋯H (27.5%), H⋯O/O⋯H (15.0%), H⋯Br/Br⋯H (10.2%) and H⋯H (9.0%) for (I) and H⋯Br/Br⋯H (36.1%), H⋯H (22.2%), H⋯O/O⋯H (14.1%) and H⋯C/C⋯H (13.9%) for (II). Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packings. The volumes of the crystal voids and the percentages of free spaces in the unit cells were calculated to 111.55 ų and 12.27% for (I) and 63.37 Å and 6.69% for (II), showing that no large cavities are present in either structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 120-126"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799792/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381425","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of the organic–inorganic hybrid compound tris­(2-iodo­ethyl­ammonium) hexa­iodido­bis­muthate(III)","authors":"Olesia I. Kucheriv ,&nbsp;Valeriia M. Ovdenko ,&nbsp;Iryna S. Kuzevanova ,&nbsp;Irina A. Golenya ,&nbsp;Il’ya A. Gural’skiy","doi":"10.1107/S2056989025000386","DOIUrl":"10.1107/S2056989025000386","url":null,"abstract":"<div><div>The crystal structure of (IC₂H₄NH₃)⁺₃[BiI₆]³⁻ is composed of discrete [BiI₆]^3– octa­hedra, the charge of which is compensated by three crystallographically independent 2-iodo­ethyl­ammonium cations.</div></div><div><div>The asymmetric unit of the title organic–inorganic salt, (IC₂H₄NH₃)₃[BiI₆], consists of a [BiI₆]³⁻ octa­hedron and three 2-iodo­ethyl­ammonium cations. The octa­hedra do not inter­act with each other, and the supra­molecular arrangement is ensured by an intricate network of N—H⋯I hydrogen bonds between cations and anions. In addition, a weak I⋯I inter­action between an organic cation and the coordination octa­hedron is present in the crystal structure. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯I (72.3%) and I⋯I (11.3%) inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 160-163"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799797/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381461","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, Hirshfeld surface analysis and crystal voids of 4-nitro­benzo[c][1,2,5]selena­diazole","authors":"Atash V. Gurbanov ,&nbsp;Tuncer Hökelek ,&nbsp;Gunay Z. Mammadova ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S2056989024012398","DOIUrl":"10.1107/S2056989024012398","url":null,"abstract":"<div><div>The title compound is almost planar. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure. There are also π–π inter­actions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å.</div></div><div><div>The title mol­ecule, C₆H₃N₃O₂Se, is almost planar. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into a network structure, enclosing <em>R</em>²₂(7) and <em>R</em>³₃(8) ring motifs, parallel to the <em>bc</em> plane. There are π–π inter­actions present with centroid-to-centroid distances of 3.746 (3) and 3.697 (3) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (19.6%), H⋯N/N⋯H (11.0%), H⋯Se/Se⋯H (8.5%), O⋯Se/Se⋯O (8.2%), H⋯H (7.4%), C⋯N/N⋯C (7.3%) and N⋯Se/Se⋯N (7.2%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 25.60 ų and 3.73%, showing that there is no large cavity in the crystal.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 99-103"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799787/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}