Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chloro­phenyl (E)-3-[4-(undec­yloxy)phen­yl]acrylate","authors":"H. C. Devarajegowda ,&nbsp;B. S. Palakshamurthy ,&nbsp;H. Anil Kumar ,&nbsp;H. T. Srinivasa ,&nbsp;M. Harish Kumar","doi":"10.1107/S2056989025007078","DOIUrl":"10.1107/S2056989025007078","url":null,"abstract":"<div><div>The title was synthesized by an acid–phenol coupling reaction. In the crystal, inter­molecular C—H⋯O hydrogen bonding links the mol­ecules into cyclic hydrogen-bonded inversion dimers with <em>R</em>²₂(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π inter­actions.</div></div><div><div>In the title compound, C₂₆H₃₂BrClO₃, the dihedral angle between the 4-bromo-2-chloro­phenyl ring and the aromatic ring of (alk­yloxy)phenyl moiety is found to be 77.21 (2)°. The torsion angle associated with the ester moiety is 173.2 (2)° which is <em>anti-periplanar</em>. In the crystal, inter­molecular C—H⋯O hydrogen bonding links the mol­ecules into cyclic hydrogen-bonded inversion dimers with <em>R</em>²₂(10) motifs. The mol­ecular structure is associated with an inversion centre and connected through two symmetrical C—H⋯O inter­actions, forming <em>R</em>²₂(10) inversion dimer motif. The packing is further consolidated by C—H⋯π and C—Cl⋯π inter­actions. Hirshfeld surface analysis showed that the most significant contributions are from H⋯H (54.0%), C⋯H/H⋯C (15.2%), Br⋯H/H⋯Br (10.9%), O⋯H/H⋯O (7.8%) and Cl⋯H/H⋯Cl (2.6%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 836-839"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013665","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":"Bis[1,2-bis­(4-fluoro­phen­yl)ethyl­ene-1,2-di­thiol­ato(1−)]nickel(II)","authors":"Joseph B. Donahue ,&nbsp;Titir Das Gupta ,&nbsp;Laura Fiabane ,&nbsp;Xiaodong Zhang ,&nbsp;James P. Donahue","doi":"10.1107/S2056989025007303","DOIUrl":"10.1107/S2056989025007303","url":null,"abstract":"<div><div>The title compound crystallizes as closely associated pairs across an inversion center, with near approach enabled by Ni⋯S inter­molecular contacts of 3.396 (2) Å and bending of the di­thiol­ene ligands away from one another.</div></div><div><div>The crystal structure of the title compound, [Ni(C₁₄H₈F₂S₂)₂] (<strong>I</strong>), reveals averaged S—C [1.708 (2) Å] and C—C_chelate [1.395 (4) Å] bond lengths that are consistent with radical monoanionic ligands paired with a divalent Ni²⁺ ion. Mol­ecules of <strong>I</strong> associate as dyads <em>via</em> inter­molecular Ni⋯S close contacts of 3.396 (2) Å. This close association is enabled by a bending of both di­thiol­ene ligands to the same side and away from the NiS₄ planar inter­ior such that the angle between the seven atom mean planes defined by each NiS₂C₂ ring and the first C atom of each aryl substituent is 22.91 (8)°. These dyads form sheets in the <em>bc</em> plane that are held together in part by inter­molecular C—H⋯F hydrogen bonds of 2.47 (4) Å.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 874-878"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013683","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 of bis­(1-methyl-1H-imidazole-κN3)(5,10,15,20-tetra­phenyl­porphyrinato-κ4N)iron(II) toluene tris­olvate","authors":"Wei Ding ,&nbsp;Mingrui He ,&nbsp;Jianfeng Li","doi":"10.1107/S2056989025007121","DOIUrl":"10.1107/S2056989025007121","url":null,"abstract":"<div><div>The title complex, [Fe(C₄H₆N₂)₂(C₄₄H₂₈N₄)]·3C₇H₈, possesses inversion symmetry with the iron(II) atom located on a center of symmetry. The metal atom is coordinated in a symmetric octa­hedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 1-methyl­imidazole ligands in the axial sites; the complex crystallizes with three toluene solvent mol­ecules.</div></div><div><div>The title complex, [Fe(C₄H₆N₂)₂(C₄₄H₂₈N₄)]·3C₇H₈, possesses inversion symmetry with the iron(II) atom located on a center of symmetry. The metal atom is coordinated in a symmetric octa­hedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 1-methyl­imidazole ligands in the axial sites; the complex crystallizes with three toluene solvent mol­ecules. The average Fe—N_P (N_P is a porphyrin N atom) bond length is 1.994 (3) Å and the axial Fe—N_Im (N_Im is an imidazole N atom) bond length is 2.0000 (14) Å. The two 1-methyl­imidazole ligands are mutually parallel. The dihedral angle between the 1-methyl­imidazole plane and the plane of the closest Fe—N_P vector is 25.54 (10)°. In the crystal, the only significant inter­molecular inter­actions present are C—H⋯π inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 832-835"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013660","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 of the 1:1 adduct of (E)-5-(2,3-di­hydro­benzo[d]thia­zol-2-yl­idene)-2,6-dioxo-4-phenyl-1,2,5,6-tetra­hydro­pyridine-3-carbo­nitrile and its piperidinium salt, piperidinium (Z)-5-(benzo[d]thia­zol-2-yl)-3-cyano-6-oxo-4-phenyl-1,6-di­hydro­pyridin-2-olate","authors":"Galal H. Elgemeie ,&nbsp;Nadia H. Metwally ,&nbsp;El-shimaa S. M. Abd Al-latif ,&nbsp;Peter G. Jones","doi":"10.1107/S2056989025006991","DOIUrl":"10.1107/S2056989025006991","url":null,"abstract":"<div><div>The central pyridinic rings are approximately coplanar to the benzo­thia­zole moieties in both the neutral mol­ecule and the anion. Bond lengths and angles indicate considerable delocalization of the multiple bonding. The neutral mol­ecule is <em>E</em>-configured about the central C=C bond, but the anion is <em>Z</em>. Classical and ‘weak’ hydrogen bonds lead to a broad ribbon of residues.</div></div><div><div>In the structure of the title compound, C₅H₁₂N⁺·C₁₉H₁₀N₃O₂S⁻·C₁₉H₁₁N₃O₂S, the central pyridinic rings are approximately coplanar to the benzo­thia­zole moieties. The phenyl groups are appreciably angled to the central rings [inter­planar angles of 57.30 (3)° for the anion and 79.01 (4)° for the neutral mol­ecule]. Bond lengths and angles correspond to considerable delocalization of the π bonding, especially for the anion; all four C=O bond lengths are similar [1.2365 (13)–1.2591 (13) Å]. The two main residues display different configurations about the formally double C—C bonds between the benzo­thia­zole and pyridinic ring systems; the neutral mol­ecule is <em>E</em>, facilitating an intra­molecular N—H⋯O hydrogen bond, but the anion is <em>Z</em>, allowing a short intra­molecular S⋯O contact of 2.5794 (10) Å. Within the asymmetric unit, the piperidinium cation is hydrogen bonded to an oxygen atom of the anion; the anion and the neutral mol­ecule are connected by two N—H⋯O hydrogen bonds, forming a ring of graph-set <em>R</em>²₂(8). Asymmetric units are linked to form inversion-symmetric dimers by an H_cation⋯O_anion hydrogen bond. These are further linked by a C—H⋯O hydrogen bond to form a broad ribbon of residues parallel to the <em>a</em> axis.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 827-831"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013640","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":"The crystal structure of a spherical vanadium complex encapsulating a nitrate anion","authors":"Rian Jordaan ,&nbsp;Christo van Staden ,&nbsp;Dumisani V. Kama ,&nbsp;Walter Purcell","doi":"10.1107/S205698902500739X","DOIUrl":"10.1107/S205698902500739X","url":null,"abstract":"<div><div>The crystal structure of a nitrate anion caged in spherical vanadium and oxygen structure surrounded by sodium hy­droxy and water solvent mol­ecules is reported.</div></div><div><div>The crystal structure of a nitrate anion caged in spherical vanadium and oxygen structure surrounded by sodium hy­droxy and water solvent mol­ecules, systematic name poly[[hepta­deca­aqua­tetra­deca­oxidonona­sodium][penta­cosa­aqua­nitratoundeca­oxido­penta­deca­vanadium]], H₆₁NNa₉O₇₁V₁₅ is reported. The complex crystallizes in the non-centrosymmetric <em>Cc</em> space group and exhibits many inter- and intra­molecular hydrogen-bonding inter­actions. The complex contains V^IV and V^V centres, which are six-coordinate or octa­hedrally coordinated. The sodium atoms in this structure sit outside of the sphere with varying geometries and coordination numbers ranging from 5–8. The inter­actions between the sodium hy­droxy sheet and spherical vanadium contributes to the packing of the mol­ecules within the structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 870-873"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013675","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 the two-dimensional hydrogen-bonded network [TCNQ-H2]2+[AsF6]2−","authors":"Malte Sellin ,&nbsp;Susanne Margot Rupf ,&nbsp;Moritz Malischewski","doi":"10.1107/S2056989025007108","DOIUrl":"10.1107/S2056989025007108","url":null,"abstract":"<div><div>Tetra­cyano­quinodi­methane (TCNQ - C₁₂H₄N₄) can be doubly protonated by the superacid HF/AsF₅ to give crystals of [C₁₂H₆N₄]²⁺[AsF₆]⁻₂.</div></div><div><div>The structure of 2-[4-(di­cyano­meth­yl)cyclo­hexa-2,5-dien-1-yl]propane­bis­(nitrilium) bis­(hexa­fluorido­arsenate), C₁₂H₆N₄²⁺·2AsF₆⁻, has ortho­rhom­bic (<em>Cmce</em>) symmetry. The compound exhibits a layer structure, which is formed by hydrogen bonds between the semi-protonated nitrile groups. Unexpectedly, no H⋯F contacts are observed. Instead, the [AsF₆]⁻ anions show C⋯F contacts to the positively polarized carbon atoms of the dication with distances in the range 2.871 (2)–3.154 (2) Å.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 840-843"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013681","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 structure of ammonium bis­(malonato)borate","authors":"Gokila Govindharajan ,&nbsp;Ramachandra Raja Chidambaram ,&nbsp;Gnanasheela Uthamaselvan ,&nbsp;Kalaiarasi Iyathurai ,&nbsp;Kamatchi Karthikeyan ,&nbsp;Sampath Natarajan","doi":"10.1107/S2056989025007169","DOIUrl":"10.1107/S2056989025007169","url":null,"abstract":"<div><div>The title salt features BO₄ tetra­hedra at the centre of [B(C₃H₂O₄)₂]⁻ anions.</div></div><div><div>In the title salt, NH₄⁺·[B(C₃H₂O₄)₂]⁻, the boron atom is chelated by two malonate ligands in a bidentate fashion, resulting in a BO₄ tetra­hedron with both chelate rings adopting shallow boat conformations. The extended structure features five N—H⋯O and three C—H⋯O hydrogen bonds, accounting for approximately 69.9% of the total inter­molecular inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 849-852"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013717","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":"Structure of entinostat Form B, C21H20N4O3, derived using laboratory powder diffraction data and density functional techniques","authors":"James A. Kaduk ,&nbsp;Sunil Kumar Rai","doi":"10.1107/S2056989025007406","DOIUrl":"10.1107/S2056989025007406","url":null,"abstract":"<div><div>The crystal structure of entinostat Form B has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.</div></div><div><div>The crystal structure of entinostat Form B, C₂₁H₂₀N₄O₃, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. Entinostat crystallizes in space group <em>Pna</em>2₁ and the crystal structure consists of inter­locking layers of entinostat mol­ecules parallel to the <em>bc</em> plane. A strong N—H⋯N hydrogen bond links the mol­ecules into zigzag chains propagating along the <em>b</em>-axis direction. The graph set for this pattern is <em>C</em>¹₁(8). Two N—H⋯O hydrogen bonds link the mol­ecules along the <em>c</em>-axis direction. The graph sets for this pattern are <em>C</em>¹₁(4) and <em>C</em>¹₁(7).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 865-869"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013733","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 4-benzyl-4-pentyl­morpholin-4-ium chloride","authors":"Zarifa Yakhshilikova ,&nbsp;Tursunali Kholikov ,&nbsp;Sherzod Zhurakulov ,&nbsp;Kambarali Turgunov","doi":"10.1107/S2056989025006772","DOIUrl":"10.1107/S2056989025006772","url":null,"abstract":"<div><div>An investigation is reported of the synthesis and crystal structure of 4-benzyl-4-pentyl­morpholin-4-ium chloride</div></div><div><div>The reaction of <em>N</em>-pentyl­morpholine with benzyl chloride resulted in the title compound, C₁₆H₂₆ClNO, which crystallizes in the ortho­rhom­bic space group <em>Pna</em>2₁ with <em>Z</em> = 4. In the crystal, the chloride ions are surrounded by four cations, forming layers.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 797-800"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013642","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 structure of di­aqua­bis­(nicotinamide-κO)bis­(nitrato-κ2O,O′)calcium(II)","authors":"Zulfiya Djumanazarova ,&nbsp;Shakhnoza Kadirova ,&nbsp;Nuritdin Kattaev ,&nbsp;Bakhtiyar Ibragimov ,&nbsp;Saule Meldebekova ,&nbsp;Jamshid Ashurov","doi":"10.1107/S2056989025006759","DOIUrl":"10.1107/S2056989025006759","url":null,"abstract":"<div><div>The title complex features an eight-coordinate Ca²⁺ center with a distorted trigonal–dodeca­hedral geometry.</div></div><div><div>The title complex, [Ca(NO₃)₂(C₆H₆N₂O)₂(H₂O)₂], crystallizes with an eight-coordinate Ca²⁺ ion in a distorted trigonal–dodeca­hedral coordination environment. The metal ion is coordinated to two nicotinamide ligands <em>via</em> their carbonyl O atoms, two bidentate nitrate anions and two water mol­ecules. The nicotinamide ligands adopt a nearly <em>trans</em> geometry, while the nitrate anions and aqua ligands are arranged in a pseudo-<em>trans</em> fashion. In the crystal, a three-dimensional supra­molecular framework is constructed through N—H⋯O and O—H⋯O hydrogen bonds involving water, nitrate, and nicotinamide functional groups, reinforced by offset π–π stacking inter­actions between nearly parallel pyridine rings [centroid-to-centroid distance = 3.783 (2) Å]. A Hirshfeld surface analysis revealed that the inter­molecular inter­actions are dominated by O⋯H/H⋯O (42.3%) and H⋯H (26.2%) contacts, corresponding to classical hydrogen bonding and van der Waals forces, respectively.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 9","pages":"Pages 792-796"},"PeriodicalIF":0.6,"publicationDate":"2025-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013671","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}