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 , Gerald Giester , Vahram V. Ghazaryan , Ruben Yu. Chilingaryan , Arthur A. Margaryan , Artak H. Mkrtchyan , 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}
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 , Alexander G. Tskhovrebov , Alexey A. Artemjev , Alexey S. Kubasov , Alexander S. Novikov , Alexander V. Borisov , Anatoly A. Kirichuk , Andreii S. Kritchenkov , 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}
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 , Steven M. Berry , 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}
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 , M. Vinduvahini , H. C. Devarajegowda , H. T. Srinivasa , 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}
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 , Oleksandr V. Vashchenko , Dmytro M. Khomenko , Roman O. Doroshchuk , Ilona V. Raspertova , Rostyslav D. Lampeka , 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}
{"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}
{"title":"Crystal structure of propane-1,3-diaminium squarate dihydrate","authors":"Rüdiger W. Seidel , 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}
{"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 , Asma Lehleh , Chahrazed Beghidja , 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}
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 , Eric J. Werner , Richard J. Staples , 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}
{"title":"Crystal structure of Staudtienic acid, a diterpenoid from Staudtia kamerunensis Warb. (Myristicaceae)","authors":"Jordan Tonga Lembe , Precious Mokgadi Mphahlele , Michael Hermann Kamdem Kengne , Pangaman Jiyane , Marthe Carine Djuidje Fotsing , Charmaine Ardene , Edwin Mpho Mmutlane , 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}