Acta Crystallographica Section E: Crystallographic Communications最新文献

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Crystal structure of bis­(β-alaninium) tetra­bromidoplumbate 双(β-丙氨酸)四溴锑酸盐晶体结构
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007722
Gayane S. Tonoyan , Gerald Giester , Vahram V. Ghazaryan , Ruben Yu. Chilingaryan , Arthur A. Margaryan , Artak H. Mkrtchyan , Aram M. Petrosyan
{"title":"Crystal structure of bis­(β-alaninium) tetra­bromidoplumbate","authors":"Gayane S. Tonoyan ,&nbsp;Gerald Giester ,&nbsp;Vahram V. Ghazaryan ,&nbsp;Ruben Yu. Chilingaryan ,&nbsp;Arthur A. Margaryan ,&nbsp;Artak H. Mkrtchyan ,&nbsp;Aram M. Petrosyan","doi":"10.1107/S2056989024007722","DOIUrl":"10.1107/S2056989024007722","url":null,"abstract":"<div><p>This work focused on characterizing the structure from a stereochemical point of view, discussing the Pb<sup>II</sup> character. The XRD data were collected at 200 K.</p></div><div><p>The title compound, poly[bis­(β-alaninium) [[di­bromido­plumbate]-di-μ-di­bromido]] {(C<sub>2</sub>H<sub>8</sub>NO<sub>2</sub>)<sub>2</sub>[PbBr<sub>4</sub>]}<sub>n</sub> or (<em>β</em>-AlaH)<sub>2</sub>PbBr<sub>4</sub>, crystallizes in the monoclinic space group <em>P</em>2<sub>1</sub>/<em>n</em>. The (PbBr<sub>4</sub>)<sup>2−</sup> anion is located on a general position and has a two-dimensional polymeric structure. The Pb center is holodirected. The supra­molecular network is mainly based on O—H⋯Br, N—H⋯Br and N—H⋯O hydrogen bonds.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 931-935"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141923237","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}
引用次数: 0
Coupling between 2-pyridyl­selenyl chloride and phenyl­seleno­cyanate: synthesis, crystal structure and non-covalent inter­actions 2-pyridyl-selenyl chloride 和 phenyl-seleno-cyanate 之间的耦合:合成、晶体结构和非共价相互作用。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008831
Ayalew W. Temesgen , Alexander G. Tskhovrebov , Alexey A. Artemjev , Alexey S. Kubasov , Alexander S. Novikov , Alexander V. Borisov , Anatoly A. Kirichuk , Andreii S. Kritchenkov , Tuan Anh Le
{"title":"Coupling between 2-pyridyl­selenyl chloride and phenyl­seleno­cyanate: synthesis, crystal structure and non-covalent inter­actions","authors":"Ayalew W. Temesgen ,&nbsp;Alexander G. Tskhovrebov ,&nbsp;Alexey A. Artemjev ,&nbsp;Alexey S. Kubasov ,&nbsp;Alexander S. Novikov ,&nbsp;Alexander V. Borisov ,&nbsp;Anatoly A. Kirichuk ,&nbsp;Andreii S. Kritchenkov ,&nbsp;Tuan Anh Le","doi":"10.1107/S2056989024008831","DOIUrl":"10.1107/S2056989024008831","url":null,"abstract":"<div><div>The structure of a new seleno­diazo­lium salt derived from the reaction between 2-pyridyl­selenyl chloride and phenyl­seleno­cyanate is described. Halogen–hydrogen, chalcogen–chalcogen, chalcogen–hydrogen and chalcogen–halogen inter­actions are present in the structure.</div></div><div><div>A new pyridine-fused seleno­diazo­lium salt, 3-(phenyl­selan­yl)[1,2,4]selena­diazolo[4,5-<em>a</em>]pyridin-4-ylium chloride di­chloro­methane 0.352-solvate, C<sub>12</sub>H<sub>9</sub>N<sub>2</sub>Se<sub>2</sub><sup>+</sup>·Cl<sup>−</sup>·0.352CH<sub>2</sub>Cl<sub>2</sub>, was obtained from the reaction between 2-pyridyl­selenenyl chloride and phenyl­seleno­cyanate. Single-crystal structural analysis revealed the presence of C—H⋯N, C—H⋯Cl<sup>−</sup>, C—H⋯Se hydrogen bonds as well as chalcogen–chalcogen (Se⋯Se) and chalcogen–halogen (Se⋯Cl<sup>−</sup>) inter­actions. Non-covalent inter­actions were explored by DFT calculations followed by topological analysis of the electron density distribution (QTAIM analysis). The structure consists of pairs of seleno­diazo­lium moieties arranged in a head-to-tail fashion surrounding disordered di­chloro­methane mol­ecules. The assemblies are connected by C—H⋯Cl<sup>−</sup> and C—H⋯N hydrogen bonds, forming layers, which stack along the <em>c</em>-axis direction connected by bifurcated Se⋯Cl<sup>−</sup>⋯H—C inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1024-1028"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451498/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379769","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}
引用次数: 0
Crystal structure and Hirshfeld surface analysis of {2-[bis­(pyridin-2-ylmeth­yl)amino]­ethane-1-thiol­ato}­chlorido­cadmium(II) {2-[双-(吡啶-2-基甲基)氨基]-乙烷-1-硫醇-ato}-氯代镉(II)的晶体结构和希尔施菲尔德表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024009198
Todd M. Reynolds , Steven M. Berry , Deborah C. Bebout
{"title":"Crystal structure and Hirshfeld surface analysis of {2-[bis­(pyridin-2-ylmeth­yl)amino]­ethane-1-thiol­ato}­chlorido­cadmium(II)","authors":"Todd M. Reynolds ,&nbsp;Steven M. Berry ,&nbsp;Deborah C. Bebout","doi":"10.1107/S2056989024009198","DOIUrl":"10.1107/S2056989024009198","url":null,"abstract":"<div><div>A mononuclear cadmium(II) complex [Cd<strong>L</strong>Cl], where <strong>HL</strong> = 2-[bis­(pyridin-2-ylmeth­yl)amino]­ethane-1-thiol, was synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld analysis.</div></div><div><div>The title compound, [Cd(C<sub>14</sub>H<sub>16</sub>N<sub>3</sub>S)Cl] or [Cd<strong>L</strong>Cl] (<strong>1</strong>), where <strong>LH</strong> = 2-[bis­(pyridin-2-ylmeth­yl)amino]­ethane-1-thiol, was prepared and structurally characterized. The Cd<sup>2+</sup> complex crystallizes in <em>P</em>2<sub>1</sub>/<em>c</em> with a distorted trigonal–bipyramidal metal coordination geometry. Supra­molecular inter­actions in <strong>1</strong> include parallel offset face-to-face inter­actions between inversion-related pyridyl rings and potential hydrogen bonds with chlorine or sulfur as the acceptor. Additional cooperative pyrid­yl–pyridyl inter­actions with roughly 45° tilt angles and centroid–centroid distances of less than 5.5 Å likely also contribute to the overall solid-state stability. Hirshfeld surface analysis indicates that H⋯H (51.2%), Cl⋯H/H⋯Cl (13.9%), C⋯H/H⋯C (12.3%) and S⋯H/H⋯S (11.8%) inter­actions are dominant in the solid state.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1081-1086"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451483/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379771","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}
引用次数: 0
Synthesis, crystal structure and Hirshfeld surface analysis of 4′-cyano-[1,1′-biphen­yl]-4-yl 3-(benz­yloxy)benzoate 4'-氰基-[1,1'-联苯基]-4-基 3-(苯氧基)苯甲酸酯的合成、晶体结构和 Hirshfeld 表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008570
M. Harish Kumar , M. Vinduvahini , H. C. Devarajegowda , H. T. Srinivasa , B. S. Palakshamurthy
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 4′-cyano-[1,1′-biphen­yl]-4-yl 3-(benz­yloxy)benzoate","authors":"M. Harish Kumar ,&nbsp;M. Vinduvahini ,&nbsp;H. C. Devarajegowda ,&nbsp;H. T. Srinivasa ,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989024008570","DOIUrl":"10.1107/S2056989024008570","url":null,"abstract":"<div><div>The mol­ecules of the title compound are linked by weak C—H⋯O and C—H⋯π inter­actions.</div></div><div><div>In the title compound, C<sub>27</sub>H<sub>19</sub>O<sub>3</sub>N, the dihedral angle between the aromatic rings of the biphenyl unit is 38.14 (2)° and the C—O—C—C torsion angle in the benz­yloxy benzene fragment is 179.1 (2)°. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions forming <em>S</em>(9) chains propagating along [010]. The most important contributions to the Hirshfeld surface arise from H⋯H (32.4%) and C⋯H/H⋯C (37.0%) contacts.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1010-1013"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451486/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379873","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}
引用次数: 0
Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H-1,2,4-triazole-3,5-di­yl)di­acetate 基于 2,2′-(4H-1,2,4-三唑-3,5-二基)二乙酸二乙酯的新铜(II)配合物的合成、晶体结构和 Hirshfeld 表面分析
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008259
Oleksandr S. Vynohradov , Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Ilona V. Raspertova , Rostyslav D. Lampeka , Alexandru-Constantin Stoica
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H-1,2,4-triazole-3,5-di­yl)di­acetate","authors":"Oleksandr S. Vynohradov ,&nbsp;Oleksandr V. Vashchenko ,&nbsp;Dmytro M. Khomenko ,&nbsp;Roman O. Doroshchuk ,&nbsp;Ilona V. Raspertova ,&nbsp;Rostyslav D. Lampeka ,&nbsp;Alexandru-Constantin Stoica","doi":"10.1107/S2056989024008259","DOIUrl":"10.1107/S2056989024008259","url":null,"abstract":"<div><p>The synthesis and crystal structure of a new dinuclear copper(II) complex based on ethyl 2,2′-(1<em>H</em>-1,2,4-triazole-3,5-di­yl)-di­acetate is reported. Additionally, the results of a Hirshfeld surface analysis of [Cu<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>N<sub>3</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·2H<sub>2</sub>O are described.</p></div><div><p>The title compound, bis­[μ-2,2′-(4<em>H</em>-1,2,4-triazole-3,5-di­yl)di­acetato]­bis­[di­aqua­copper(II)] dihydrate, [Cu<sub>2</sub>(C<sub>6</sub>H<sub>5</sub>N<sub>3</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·2H<sub>2</sub>O, is a dinuclear octa­hedral Cu<sup>II</sup> triazole-based complex. The central copper atoms are hexa-coordinated by two nitro­gen atoms in the equatorial positions, two equatorial oxygen atoms of two carboxyl­ate substituents in position 3 and 5 of the 1,2,4-triazole ring, and two axial oxygen atoms of two water mol­ecules. Two additional solvent water mol­ecules are linked to the title mol­ecule by O—H⋯N and O⋯H—O hydrogen bonds. The crystal structure is built up from the parallel packing of discrete supra­molecular chains running along the <em>a</em>-axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯O/O⋯H (53.5%), H⋯H (28.1%), O⋯O (6.3%) and H⋯C/C⋯H (6.2%) inter­actions. The crystal studied was twinned by a twofold rotation around [100].</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 976-980"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150491","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}
引用次数: 0
Color center creation by dipole stacking in crystals of 2-meth­oxy-5-nitro­aniline 通过偶极堆叠在 2-甲氧基-5-硝基苯胺晶体中创建颜色中心。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008739
Jonathan Filley
{"title":"Color center creation by dipole stacking in crystals of 2-meth­oxy-5-nitro­aniline","authors":"Jonathan Filley","doi":"10.1107/S2056989024008739","DOIUrl":"10.1107/S2056989024008739","url":null,"abstract":"<div><div>The title compound 2-meth­oxy-5-nitro­aniline forms orange–red crystals and displays shifts in light absorption to longer wavelengths in solution as the concentration increases. Mol­ecular face-to-face stacking with dipoles oriented anti­parallel creates a color center, which is compared to certain inorganic semiconductors.</div></div><div><div>This work describes the X-ray structure of orange–red crystals of 2-meth­oxy-5-nitro­aniline, C<sub>7</sub>H<sub>8</sub>N<sub>2</sub>O<sub>3</sub>. The compound displays concentration-dependent UV-Vis spectra, which is attributed to dipole-induced aggregation, and light absorption arising from an inter­molecular charge-transfer process that decreases in energy as the degree of aggregation increases. The crystals display π-stacking where the dipole moments align anti­parallel. Stacked mol­ecules inter­act with the next stack <em>via</em> hydrogen bonds, which is a state of maximum aggregation. Light absorption by charge transfer can be compared to colored inorganic semiconductors such as orange–red CdS, with a band gap of 2.0–2.5 eV.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1003-1005"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451495/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379868","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}
引用次数: 0
Crystal structure of propane-1,3-diaminium squarate dihydrate 丙烷-1,3-二铵方酸酯二水合物的晶体结构
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008235
Rüdiger W. Seidel , Tsonko M. Kolev
{"title":"Crystal structure of propane-1,3-diaminium squarate dihydrate","authors":"Rüdiger W. Seidel ,&nbsp;Tsonko M. Kolev","doi":"10.1107/S2056989024008235","DOIUrl":"10.1107/S2056989024008235","url":null,"abstract":"<div><p>The crystal structure of propane-1,3-diaminium squarate dihydrate (space group <em>P</em>4<em>bm</em>, <em>Z</em> = 2) features a triperiodic N—H⋯O and O—H⋯O hydrogen-bond network with a polar <em>c</em> axis.</p></div><div><p>Propane-1,3-diaminium squarate dihydrate, C<sub>3</sub>H<sub>12</sub>N<sub>2</sub><sup>2+</sup>·C<sub>4</sub>O<sub>4</sub><sup>2−</sup>·2H<sub>2</sub>O, results from the proton-transfer reaction of propane-1,3-di­amine with squaric acid and subsequent crystallization from aqueous medium. The title compound crystallizes in the tetra­gonal crystal system (space group <em>P</em>4<em>bm</em>) with <em>Z</em> = 2. The squarate dianion belongs to the point group <em>D</em><sub>4 h</sub> and contains a crystallographic fourfold axis. The propane-1,3-diaminium dication exhibits a <em>C</em><sub>2 v</sub>-symmetric all-<em>anti</em> conformation and resides on a special position with <em>mm</em>2 site symmetry. The orientation of the propane-1,3-diaminium ions makes the crystal structure polar in the <em>c-</em>axis direction. The solid-state supra­molecular structure features a triperiodic network of strong hydrogen bonds of the N—H⋯O and O—H⋯O types.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 973-975"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150490","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}
引用次数: 0
Synthesis, crystal structure and Hirshfeld surface analysis of [Cu(H2L)2(μ-Cl)CuCl3]·H2O [H2L = 2-hy­droxy-N′-(propan-2-yl­idene)benzohydrazide] [Cu(H2L)2(μ-Cl)CuCl3]-H2O[H2L = 2-羟基-N′-(丙-2-亚基)苯甲酰肼]的合成、晶体结构和 Hirshfeld 表面分析
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024007941
Imededdine Boulguemh , Asma Lehleh , Chahrazed Beghidja , Adel Beghidja
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of [Cu(H2L)2(μ-Cl)CuCl3]·H2O [H2L = 2-hy­droxy-N′-(propan-2-yl­idene)benzohydrazide]","authors":"Imededdine Boulguemh ,&nbsp;Asma Lehleh ,&nbsp;Chahrazed Beghidja ,&nbsp;Adel Beghidja","doi":"10.1107/S2056989024007941","DOIUrl":"10.1107/S2056989024007941","url":null,"abstract":"<div><p>The synthesis and structural characterization of a dinuclear Cu<sup>II</sup> complex, [tri­chlorido­copper(II)]-μ-chlorido-{bis­[2-hy­droxy-<em>N</em>′-(propan-2-yl­idene)benzohydrazide]copper(II)} monohydrate, [Cu<sub>2</sub>Cl<sub>4</sub>(C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>2</sub>)<sub>2</sub>]·H<sub>2</sub>O or [Cu(H<sub>2</sub>L)<sub>2</sub>(μ-Cl)CuCl<sub>3</sub>]·H<sub>2</sub>O is reported</p></div><div><p>The present study focuses on the synthesis and structural characterization of a novel dinuclear Cu<sup>II</sup> complex, [tri­chlorido­copper(II)]-μ-chlorido-{bis­[2-hy­droxy-<em>N</em>′-(propan-2-yl­idene)benzohydrazide]copper(II)} monohydrate, [Cu<sub>2</sub>Cl<sub>4</sub>(C<sub>10</sub>H<sub>12</sub>N<sub>2</sub>O<sub>2</sub>)<sub>2</sub>]·H<sub>2</sub>O or [Cu(H<sub>2</sub><em>L</em>)<sub>2</sub>(μ-Cl)CuCl<sub>3</sub>]·H<sub>2</sub>O [H<sub>2</sub><em>L</em> = 2-hy­droxy-<em>N</em>′-(propan-2-yl­idene)benzohydrazide]. The complex crystallizes in the monoclinic space group <em>P</em>2<sub>1</sub>/<em>n</em> with one mol­ecule of water, which forms inter­actions with the ligands. The first copper ion is penta-coordinated to two benzohydrazine-derived ligands <em>via</em> two nitro­gen and two oxygen atoms, and one bridging chloride, which is also coordinated by the second copper ion alongside three terminal chlorines in a distorted tetra­hedral geometry. The arrangement around the first copper ion exhibits a distorted geometry inter­mediate between trigonal bipyramidal and square pyramidal. In the crystal, chains are formed <em>via</em> inter­molecular inter­actions along the <em>a-</em>axis direction, with subsequent layers constructed through hydrogen-bonding inter­actions parallel to the <em>ac</em> plane, and through slipped π–π stacking inter­actions parallel to the <em>ab</em> plane, resulting in a three-dimensional network. The inter­molecular inter­actions in the crystal structure were qu­anti­fied and analysed using Hirshfeld surface analysis. Residual electron density from disordered methanol mol­ecules in the void space could not be reasonably modelled, thus a solvent mask was applied.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 961-966"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150488","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}
引用次数: 0
Crystal structure of a tris(2-amino­eth­yl)methane capped carbamoyl­methyl­phosphine oxide compound 三(2-氨基乙基)甲烷封端氨基甲酰基甲基氧化膦化合物的晶体结构
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-09-01 DOI: 10.1107/S2056989024008478
Brandon G. Wackerle , Eric J. Werner , Richard J. Staples , Shannon M. Biros
{"title":"Crystal structure of a tris(2-amino­eth­yl)methane capped carbamoyl­methyl­phosphine oxide compound","authors":"Brandon G. Wackerle ,&nbsp;Eric J. Werner ,&nbsp;Richard J. Staples ,&nbsp;Shannon M. Biros","doi":"10.1107/S2056989024008478","DOIUrl":"10.1107/S2056989024008478","url":null,"abstract":"<div><p>The crystal structure of the compound described here features both C—H⋯O and N—H⋯O intra­molecular hydrogen bonds, as well as a myriad of inter­molecular C—H⋯O hydrogen-bonding inter­actions.</p></div><div><p>The mol­ecular structure of the tripodal carbamoyl­methyl­phosphine oxide compound diethyl {[(5-[2-(di­eth­oxy­phosphor­yl)acetamido]-3-{2-[2-(di­eth­oxy­phos­phor­yl)acetamido]­eth­yl}pent­yl)carbamo­yl]meth­yl}phospho­nate, C<sub>25</sub>H<sub>52</sub>N<sub>3</sub>O<sub>12</sub>P<sub>3</sub>, features six intra­molecular hydrogen-bonding inter­actions. The phospho­nate groups have key bond lengths ranging from 1.4696 (12) to 1.4729 (12) Å (P=O), 1.5681 (11) to 1.5811 (12) Å (P—O) and 1.7881 (16) to 1.7936 (16) Å (P—C). Each amide group adopts a nearly perfect <em>trans</em> geometry, and the geometry around each phophorus atom resembles a slightly distorted tetra­hedron.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 993-996"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150494","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}
引用次数: 0
Crystal structure of Staudtienic acid, a diterpenoid from Staudtia kamerunensis Warb. (Myristicaceae) Staudtienic 酸的晶体结构,这是一种来自 Staudtia kamerunensis Warb.(肉豆蔻属)的二萜类化合物。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-08-01 DOI: 10.1107/S2056989024005000
Jordan Tonga Lembe , Precious Mokgadi Mphahlele , Michael Hermann Kamdem Kengne , Pangaman Jiyane , Marthe Carine Djuidje Fotsing , Charmaine Ardene , Edwin Mpho Mmutlane , Derek Tantoh Ndinteh
{"title":"Crystal structure of Staudtienic acid, a diterpenoid from Staudtia kamerunensis Warb. (Myristicaceae)","authors":"Jordan Tonga Lembe ,&nbsp;Precious Mokgadi Mphahlele ,&nbsp;Michael Hermann Kamdem Kengne ,&nbsp;Pangaman Jiyane ,&nbsp;Marthe Carine Djuidje Fotsing ,&nbsp;Charmaine Ardene ,&nbsp;Edwin Mpho Mmutlane ,&nbsp;Derek Tantoh Ndinteh","doi":"10.1107/S2056989024005000","DOIUrl":"10.1107/S2056989024005000","url":null,"abstract":"<div><p>This work presents the crystal structure of a natural diterpenoid, Staudtienic acid, isolated from the stem bark of <em>Staudtia kamerunensis</em> Warb (Myristicaceae). This work confirmed the results previously obtained from NOE spectroscopy.</p></div><div><p>This title compound, C<sub>20</sub>H<sub>26</sub>O<sub>2</sub>, was isolated from the benzene fraction of the stem bark of <em>Staudtia kamerunensis</em> Warb. (Myristicaceae) using column chromatography techniques over silica gel. The compound was fully characterized by single-crystal X-ray diffraction, one and two-dimensional NMR spectroscopy, IR and MS spectrometry. The compound has two fused cyclo­hexane rings attached to a benzene ring, with a carb­oxy­lic acid on C-4. This cyclo­hexene ring has a chair conformation while the other adopts a half-chair conformation. The benzene ring is substituted with a propenyl moiety. The structure is characterized by inter­molecular O—H⋯O hydrogen bonds, two C—H⋯O intra­molecular hydrogen bonds and two C—H⋯π inter­actions. The mol­ecular structure confirms previous studies carried out by spectroscopic techniques.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 8","pages":"Pages 878-881"},"PeriodicalIF":0.5,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11299748/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141896453","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}
引用次数: 0
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