Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Synthesis and structure of 4-(benz­yloxy)phenyl 3,5-di­methyl­benzoate","authors":"P. Roopadevi,&nbsp;G. N. Venkata Reddy,&nbsp;B. Bommalingaiah,&nbsp;H. C. Devarajegowda,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989026007474","DOIUrl":"10.1107/S2056989026007474","url":null,"abstract":"<div><div>In the title compound, C₂₂H₂₀O₃, the dihedral angles between the central and peripheral aromatic rings are 83.47 (2) and 66.00 (2)° and the packing is consolidated by C—H⋯π inter­actions. Hirshfeld surface analysis indicates that the major contributions to the two-dimensional fingerprint plots arise from H⋯H (51.1%), C⋯H/H⋯C (32.7%), and H⋯O/O⋯H (14.3%) contacts. Energy framework calculations indicate that dispersion energy makes the largest contribution (–240 kJ mol⁻¹) to the packing compared to the other energy components.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 981-984"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683079","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, Hirshfeld surface analysis and DFT study of 2-(2-isopropyl-5-methyl­cyclo­hex­yloxy)-2-oxoethyl benzoate","authors":"Zulfiya Khalmuratova,&nbsp;Ugilay Abdurakhmanova,&nbsp;Alimjan Matchanov,&nbsp;Odil Choriyev,&nbsp;Batirbay Torambetov,&nbsp;Alisher Eshimbetov,&nbsp;Jamshid Ashurov","doi":"10.1107/S2056989026007528","DOIUrl":"10.1107/S2056989026007528","url":null,"abstract":"<div><div>The title menthol-derived ester, C₁₉H₂₆O₄, was synthesized by chloro­acetyl­ation of menthol followed by reaction with sodium benzoate. It crystallizes in the Sohncke space group <em>P</em>2₁ with one mol­ecule in the asymmetric unit. The cyclo­hexane ring adopts a chair conformation, and the benzoate fragment is essentially planar. The oxoethyl bridge shows a <em>gauche</em> conformation about the O—CH₂ bond and an <em>anti</em> conformation about the CH₂—C bond. In the crystal, the packing is mainly consolidated by a weak C—H⋯O contact linking mol­ecules into chains parallel to [100]. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution to the crystal cohesion, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts, consistent with the hydro­phobic menthyl entity. DFT calculations show reasonable agreement between the refined and optimized structures. Frontier-orbital and electrostatic-potential analyses identify the benzoate ester and carbonyl oxygen atoms as the main electronically active regions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 974-980"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683098","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 1-(3,4-di­chloro­phen­yl)-4,4,6-trimethyl-3,4-di­hydro­pyrimidine-2(1H)-thione","authors":"Sharatha Kumar,&nbsp;Tuncer Hökelek","doi":"10.1107/S2056989026007231","DOIUrl":"10.1107/S2056989026007231","url":null,"abstract":"<div><div>The title compound, C₁₃H₁₄Cl₂N₂S, consists of di­chloro­phenyl and di­hydro­pyrimidine­thione rings, where the pyrimidine ring is in a flattened-boat conformation. In the crystal, N—H⋯S hydrogen bonds link the mol­ecules, enclosing <em>R</em>²₂(8) ring motifs, into centrosymmetric dimers. Neither π–π stacking nor C—H⋯π(ring) inter­actions are observed. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are from H⋯H (40.8%), H⋯Cl/Cl⋯H (28.7%) and H⋯S/S⋯H (15.5%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 135.01 ų and 17.99%, showing the crystal packing is not compact. Computational methods indicated an N—H⋯S hydrogen-bonding energy of −58.2 kJ mol⁻¹. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal cohesion is dominated by electrostatic energy contributions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 937-941"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683131","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and stability of a new isomer of bis­(ethyl­ene­thio­urea)di­thio­cyanatocobalt(II)","authors":"Christian Näther,&nbsp;Aleksej Jochim","doi":"10.1107/S2056989026007383","DOIUrl":"10.1107/S2056989026007383","url":null,"abstract":"<div><div>The title compound, bis­(imidazolidine-2-thione-κ<em>S</em>)di­thio­cyanato­cobalt(II), [Co(NCS)₂(C₃H₆N₂S)₂], was prepared by the reaction of cobalt thio­cyanate with ethyl­ene­thio­urea in ethanol solution. The asymmetric unit (space group <em>P</em>2₁/<em>c</em>) consists of one cobalt cation, as well as two crystallographically independent thio­cyanate anions and two ethyl­ene­thio­urea ligands, all of them located in general positions. The metal cations are tetra­hedrally coordinated by two N-bonding anionic ligands and two ethyl­ene­thio­urea ligands into discrete complexes. These complexes are linked by N—H⋯S hydrogen bonds into layers. The IR spectrum is in agreement with the presence of a tetra­hedral coordination with N-bonding thio­cyanate anions and measurements using X-ray powder diffraction indicate that a pure crystalline phase has been obtained. The title compound represents a new isomer of Co(NCS)₂(C₃H₆N₂S)₂, which was already reported in the literature in space group <em>P</em>1 [Mautner <em>et al.</em>, (2018<span><span>#</span></span>). <em>Polyhedron</em><strong>154</strong>, 436–442]. In contrast to the title compound, in the triclinic isomer the cobalt cations are octa­hedrally coordinated and linked into chains by μ-1,3-bridging thio­cyanate anions. Solvent-mediated conversion experiments starting from a mixture of both isomers show that the title complex is the thermodynamically stable form at room temperature.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 968-973"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683231","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Isomorphous dinuclear copper(I) complexes bridged by 4-methyl-1H-1,2,4-triazole-5-thiol­ate ligands: chloride and bromide analogues","authors":"Alfandi Ahmad,&nbsp;Sudthana Saowanit,&nbsp;Nararak Leesakul,&nbsp;Pongsaton Amornpitoksuk,&nbsp;Thitirat Temram,&nbsp;Thitima Rujiralai,&nbsp;Saowanit Saithong","doi":"10.1107/S2056989026007516","DOIUrl":"10.1107/S2056989026007516","url":null,"abstract":"<div><div>The title isomorphous copper(I) coordination complexes, bis­(μ-4-methyl-1<em>H</em>-1,2,4-triazole-5-thiol­ato)bis­[chlorido­(tri­phenyl­phosphane)copper(II)], [Cu₂(C₃H₅N₃S)₂Cl₂(C₁₈H₁₅P)₂], and bis­(μ-4-methyl-1<em>H</em>-1,2,4-triazole-5-thiol­ato)bis­[bromido­(tri­phenyl­phosphane)copper(II)], [Cu₂(C₃H₅N₃S)₂Br₂(C₁₈H₁₅P)₂], were synthesized from copper(I) halide salts and a mixed-ligand system containing Hmptrz and PPh₃ in aceto­nitrile (Hmptrz = 4-methyl-1<em>H</em>-1,2,4-triazole-5-thione and PPh₃ = tri­phenyl­phosphine). The asymmetric unit comprises one-half of the dinuclear complex, with each copper(I) center exhibiting a distorted tetra­hedral coordination geometry defined by one halide ion, one phospho­rus atom from PPh₃, and two μ-S bridging from Hmptrz bridging mol­ecules. The two μ-S bridges [Cu—S—Cu ≃ 70.2°] connect pairs of copper(I) atoms to generate a lozenge-shaped, centrosymmetric Cu₂S₂ core. In the extended structure C—H⋯<em>X</em> (<em>X</em> = Cl or Br) hydrogen bonds link the dimers into a three-dimensional supra­molecular architecture. Hirshfeld surface and two-dimensional fingerprint plot analyses were also carried out to investigate and qu­antify the inter­molecular contacts governing the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 992-997"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683096","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of NaRbB5O8(OH)·H2O","authors":"Xin-Yue Zhang,&nbsp;Hui-Lin Xiao,&nbsp;Xiao-Liang Zhou,&nbsp;Mei-Jun Zou,&nbsp;Jian-Wen Cheng,&nbsp;Yi-Hang Wen","doi":"10.1107/S2056989026007140","DOIUrl":"10.1107/S2056989026007140","url":null,"abstract":"<div><div>A new mixed alkali-metal borate, poly[[sodium rubidium [hydroxido­octa-μ-oxido­penta­borate] monohydrate], NaRbB₅O₈(OH)·H₂O, has been synthesized <em>via</em> a surfactant-thermal method using H₃BO₃, Rb₂CO₃, Na₂SiO₃·9H₂O, ethanedi­amine and poly(ethyl­ene glycol)-400 as starting materials. It features a layered boron-oxide framework constructed from penta­borate [B₅O₁₀(OH)]⁶⁻ building units. Adjacent single layers are inter­connected to form double layers through hydrogen-bonding inter­actions. Na⁺, Rb⁺ cations and H₂O mol­ecules are located in the voids of the framework.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 942-945"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683113","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of 2-meth­oxy-5-nitro­aniline N-alkyl derivatives support color-center creation by a dipole-stacking mechanism","authors":"Jonathan Filley,&nbsp;Ethan J. Crace","doi":"10.1107/S205698902600681X","DOIUrl":"10.1107/S205698902600681X","url":null,"abstract":"<div><div>Two <em>N</em>-alkyl derivatives of 2-meth­oxy-5-nitro­aniline, namely, 2-meth­oxy-<em>N</em>-(4-methyl­benz­yl)-5-nitro­aniline (C₁₅H₁₆N₂O₃, orange crystals) and 2-meth­oxy-5-nitro-<em>N</em>-(tri­phenyl­meth­yl)aniline ethanol quatersolvate (C₂₆H₂₂N₂O₃·0.25C₂H₅OH, yellow crystals), have been prepared and analyzed by single-crystal X-ray diffraction to determine if these compounds display the same face-to-face π-stacking arrangement as observed in the un-alkyl­ated parent compound. The tri­phenyl­methyl derivative crystallizes with 0.25 ethanol mol­ecules, the contribution of which has been modeled with a solvent mask due to a high degree of disorder. The UV-Vis spectra show that the benzyl derivative displays concentration-dependent shifts in the visible portion of the spectrum, shifting to longer wavelengths with higher concentration, which is attributed to aggregation in solution. This behavior is similar to that observed for the parent compound. In contrast, the tri­phenyl­methyl derivative shows an attenuated concentration dependence on visible absorption, which does not display as great a red shift, and therefore represents a lesser tendency for aggregation in solution. The crystal packing for these compounds is distinguishing, with the benzyl derivative π-stacking in a face-to-face manner with dipole moments oriented anti-parallel, while the sterically demanding tri­phenyl­methyl group prevents direct π-stacking for this compound. The packing observed for these compounds supports the hypothesis that an inter­molecular charge-transfer process is responsible for the orange color of crystals of the benzyl derivative. It is concluded that sterically undemanding groups attached at the amino group could deliver materials which mimic the color center formation hypothesized for the parent compound. These types of structural changes may have useful applications in the field of organic semiconductors.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 903-908"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of poly[μ-2,6-di­methyl­pyrazine-μ3-iodido-μ2-iodido-dicopper(I)] with an unusual CuI substructure","authors":"Christian Näther","doi":"10.1107/S2056989026007358","DOIUrl":"10.1107/S2056989026007358","url":null,"abstract":"<div><div>The asymmetric unit of the title compound, [Cu₂I₂(C₆H₈N₂)]_<em>n</em>, consists of six crystallographically independent Cu^I cations, six unique iodide anions and three independent 2,6-di­methyl­pyrazine ligands, all of them located in general positions. Three of the six copper cations display trigonal planar coordinations (one 2,6-di­methyl­pyrazine ligand and two iodide ions), whereas the remaining cations are tetra­hedrally coordinated (one 2,6-di­methyl­pyrazine ligand and three iodide ions). In the extended structure, two different CuI substructures are observed. In one of them, discrete (CuI)₄ units are observed, which show a ladder-like arrangement. Two of the cations are threefold, the other two cations are fourfold coordinated and are linked by two μ-1,1 and two μ-1,1,1 bridging iodide anions. In the other substructure (CuI)₂ rings built up of one threefold and one fourfold coordinated copper cation as well as one μ-1,1 and one μ-1,1,1 bridging iodide anion are connected into chains. These CuI substructures are linked by bridging 2,6-di­methyl­pyrazine ligands into layers that lie parallel to the <em>ab</em> plane. The layers are connected by a number of C—H⋯I inter­actions. Analyzing the CuI substructures in related copper(I) iodide coordination compounds with pyrazine deriv­atives as neutral ligands revealed that the same ladder-like CuI substructure is observed in all of them, which is completely different from that observed in the title compound.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 957-962"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Syntheses, crystal structure and thermal behavior of poly[di-μ-bromido-μ-2,3-di­methyl­pyrazine-κ2N1:N4-cadmium(II)]","authors":"Christian Näther","doi":"10.1107/S205698902600736X","DOIUrl":"10.1107/S205698902600736X","url":null,"abstract":"<div><div>The title compound, [CdBr₂(C₆H₈N₂)]_<em>n</em>, was prepared by the reaction of cadmium bromide with 2,3-di­methyl­pyrazine in aceto­nitrile. Powder X-ray diffraction (PXRD) indicated that a pure phase had been obtained. The asymmetric unit consists of one Cd cation located on a center of inversion, one 2,3-di­methyl­pyrazine ligand situated on a twofold rotation axis and one bromide anion in a general position. In the extended structure, the cadmium cation is octa­hedrally coordinated by four bridging bromide anions and two bridging 2,3-di­methyl­pyrazine coligands. The cations are linked <em>via</em> common bromide-ion edges into [010] chains that are further connected into (100) layers by the bridging 2,3-di­methyl­pyrazine coligands. Measurements using thermogravimetry and differential thermoanalysis reveal that the compound decomposes in two separate steps in which a more 2,3-di­methyl­pyrazine-deficient compound is formed, which according to PXRD measurements is crystalline.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 963-967"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A model for crystallography engagement with children in early elementary school with activities and book development","authors":"Zoe Y. Marr,&nbsp;Justine Wong,&nbsp;S. Chantal E. Stieber","doi":"10.1107/S2056989026007607","DOIUrl":"10.1107/S2056989026007607","url":null,"abstract":"<div><div>A crystallography educational outreach activity was developed and implemented in the US kindergarten level (K) (5–6 years old), which included writing and illustrating a new children’s book about crystallography titled, <em>X-ray Crystallography Adventures! Cat &amp; Elephant’s Sugar Crystal Mystery</em>. The outreach activity included four rotating centers that encompassed hands-on crystallization experiments, observing crystals under microscopes, learning about the crystallography process through coloring, and connecting crystallography to life through reading. Detailed descriptions of the centers and overall activity should enable the ready adoption of this model by others for encouraging young children to engage with and learn about crystallography. &gt;</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 8","pages":"Pages 998-1003"},"PeriodicalIF":0.5,"publicationDate":"2026-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148683123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}