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Structure of metaraminol hydrogen tartrate from synchrotron X-ray data and density functional theory calculations. 从同步x射线数据和密度泛函理论计算酒石酸氢聚氨醇的结构。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-15 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009497
Jacob K Salazar, James A Kaduk, Anja Dosen, Thomas N Blanton
{"title":"Structure of metaraminol hydrogen tartrate from synchrotron X-ray data and density functional theory calculations.","authors":"Jacob K Salazar, James A Kaduk, Anja Dosen, Thomas N Blanton","doi":"10.1107/S2056989026009497","DOIUrl":"https://doi.org/10.1107/S2056989026009497","url":null,"abstract":"<p><p>The crystal structure of the title salt, C<sub>9</sub>H<sub>14</sub>NO<sub>2</sub> <sup>+</sup>·HC<sub>4</sub>H<sub>4</sub>O<sub>6</sub> <sup>-</sup>, has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. The crystal structure consists of alternating hydro-phobic and hydro-philic layers lying parallel to the <i>ab</i> plane. Hydrogen bonds link the cations and anions in the hydro-philic layers. The anions are linked by very strong charge-assisted O-H⋯O hydrogen bonds into chains propagating along the <i>a</i>-axis direction. Each H atom of the protonated N atom of the cation acts as a donor in at least one N-H⋯O hydrogen bond to an anion.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1184-1188"},"PeriodicalIF":0.5,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637996/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102635","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
Zn(AsO3)2, a unique structure among arsenates with composition M IIAsV 2O6. 锌（AsO3）2是砷酸盐中结构独特的一种，成分为miiasv2o6。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-11 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009308
Maximilian Pfeiffer, Berthold Stöger, Matthias Weil
{"title":"Zn(AsO<sub>3</sub>)<sub>2</sub>, a unique structure among arsenates with composition <i>M</i> <sup>II</sup>As<sup>V</sup> <sub>2</sub>O<sub>6</sub>.","authors":"Maximilian Pfeiffer, Berthold Stöger, Matthias Weil","doi":"10.1107/S2056989026009308","DOIUrl":"https://doi.org/10.1107/S2056989026009308","url":null,"abstract":"<p><p>Zinc bis-[<i>catena</i>-arsenate(V)] or <i>catena</i>-poly[zinc-di-μ-arsenato(V)-κ<sup>4</sup> <i>O</i>:<i>O</i>], [Zn(AsO<sub>3</sub>)<sub>2</sub>] <sub><i>n</i></sub> , is isotypic with the low-temperature modification of Zn(PO<sub>3</sub>)<sub>2</sub>. The asymmetric unit comprises one Zn atom situated on a twofold rotation axis and one As and three O atoms in general positions. In the crystal structure, the principal building units, ZnO<sub>6</sub> octa-hedra and AsO<sub>4</sub> tetra-hedra, are condensed into <sup>1</sup> <sub>∞</sub>[ZnO<sub>4/2</sub>O<sub>2/1</sub>] zigzag chains and (AsO<sub>3</sub>)<sub>2</sub> polyarsenate chains with a periodicity of two AsO<sub>4</sub> tetra-hedra, respectively. The two types of chains extend parallel to [001] and are fused into a compact framework structure. Compared with divalent transition metal arsenates and other arsenates of the formula <i>M</i> <sup>II</sup>As<sub>2</sub>O<sub>6</sub>, Zn(AsO<sub>3</sub>)<sub>2</sub> is unique in that arsenic is present exclusively in a tetra-hedral coordination and not in a mixed tetra-hedral/octa-hedral or purely octa-hedral coordination.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1175-1178"},"PeriodicalIF":0.5,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638005/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102812","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
2,2'-(Ethane-1,2-di-yl)bis-[3-(pyridin-2-yl)imidazo[1,5-a]pyridin-2-ium] dichloride hexa-hydrate. 2,2'-（乙烷-1,2-二基）双-[3-（吡啶-2-基）咪唑[1,5-a]吡啶-2-ium]二氯六水合物。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-11 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009229
Olga Yu Vassilyeva, Vladimir N Kokozay, Evgeny Goreshnik
{"title":"2,2'-(Ethane-1,2-di-yl)bis-[3-(pyridin-2-yl)imidazo[1,5-<i>a</i>]pyridin-2-ium] dichloride hexa-hydrate.","authors":"Olga Yu Vassilyeva, Vladimir N Kokozay, Evgeny Goreshnik","doi":"10.1107/S2056989026009229","DOIUrl":"https://doi.org/10.1107/S2056989026009229","url":null,"abstract":"<p><p>The title compound, C<sub>26</sub>H<sub>22</sub>N<sub>6</sub> <sup>2+</sup>·2Cl<sup>-</sup>·6H<sub>2</sub>O, crystallizes in the monoclinic space group <i>P</i>2<sub>1</sub>/<i>n</i> with one mol-ecule in the asymmetric unit. Structure determination at 150 K from a two-component twin crystal reveals the non-symmetrical n-shaped dication, where two pyridine-imidazole fused cores bearing pendant pyridyl rings are linked by an ethyl-ene bridge. The fused five- and six-membered rings are almost coplanar with the largest deviation from the mean plane being 0.019 Å for a nitro-gen atom of one of the rings. The pendant pyridyl groups are twisted by 42.14 (11) and 46.47 (11)° with respect to the planes of the adjacent imidazo[1,5-<i>a</i>]pyridinium cores. In the crystal, the dications stacked along the <i>b-</i>axis direction are linked by π-π inter-actions that possibly stabilize the n-type structure in the solid state. The chloride anions and water mol-ecules form <i>R</i> <sup>2</sup> <sub>4</sub>(8), <i>R</i> <sup>5</sup> <sub>5</sub>(12), <i>R</i> <sup>6</sup> <sub>6</sub>(12) and <i>R</i> <sup>8</sup> <sub>11</sub>(22) ring motifs through O-H⋯O/Cl hydrogen bonds, building corrugated layers that run between columns of the stacked organic dications.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1170-1174"},"PeriodicalIF":0.5,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638009/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102730","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 1,2-bis-[5-(4-fluoro-phen-yl)-1,3-oxazol-2-yl]benzene. 1,2-二-[5-（4-氟苯基）-1,3-恶唑-2-基]苯的晶体结构和Hirshfeld表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-11 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009394
Viktoriya V Dyakonenko, Anna M Shaposhnyk, Rodion Yu Iliashenko, Andrey O Doroshenko, Alexander V Kyrychenko
{"title":"Crystal structure and Hirshfeld surface analysis of 1,2-bis-[5-(4-fluoro-phen-yl)-1,3-oxazol-2-yl]benzene.","authors":"Viktoriya V Dyakonenko, Anna M Shaposhnyk, Rodion Yu Iliashenko, Andrey O Doroshenko, Alexander V Kyrychenko","doi":"10.1107/S2056989026009394","DOIUrl":"https://doi.org/10.1107/S2056989026009394","url":null,"abstract":"<p><p>The title compound, C<sub>24</sub>H<sub>14</sub>F<sub>2</sub>N<sub>2</sub>O<sub>2</sub>, was studied by single-crystal and powder X-ray diffraction methods. The title compound crystallizes in the monoclinic space group <i>P</i>2<sub>1</sub>/<i>c</i> with one mol-ecule in the asymmetric unit. The two chemically equivalent substituents adopt different orientations relative to the central benzene ring. The dihedral angles between the central benzene and oxazole rings are 2.4 (2) and 57.6 (2)°, while those between the oxazole and terminal 4-fluoro-phenyl rings are 13.3 (2) and 2.5 (2)°, respectively. In the crystal, inversion-related mol-ecules form dimers through π-π stacking between oxazole rings [centroid-to-centroid distance = 3.587 (3) Å] and C-H⋯N hydrogen bonds. The dimers are further connected by C-H⋯N inter-actions into layers parallel to (100). Hirshfeld surface analysis indicates that C⋯H/H⋯C (30.2%), H⋯H (21.8%) and F⋯H/H⋯F (18.0%) contacts make the largest contributions to the crystal packing.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1179-1183"},"PeriodicalIF":0.5,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638014/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102740","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
Inter-esting hurdles in the solution of pharmaceutical crystal structures using powder diffraction data. 利用粉末衍射数据解决药物晶体结构中的有趣障碍。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-11 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009382
James A Kaduk
{"title":"Inter-esting hurdles in the solution of pharmaceutical crystal structures using powder diffraction data.","authors":"James A Kaduk","doi":"10.1107/S2056989026009382","DOIUrl":"https://doi.org/10.1107/S2056989026009382","url":null,"abstract":"<p><p>Although solving and refining a crystal structure using synchrotron powder diffraction data can be routine, many problems present features which make the process more difficult. These include difficulty in indexing, incorrect or approximate symmetry, and chemically unreasonable models (poor conformations, incorrect compounds). Examples of each of these 'inter-esting' features are provided, as well as the methods used for recognizing and overcoming them. Raw data and GSAS-II project files are provided for all of the examples.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1235-1242"},"PeriodicalIF":0.5,"publicationDate":"2026-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638021/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102515","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
Byproduct identification: crystal structure of potassium 2-eth-oxy-2-oxo-acetate. 副产物鉴定：2-eth-氧-2-氧-乙酸钾的晶体结构。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S205698902600914X
Shannon E Creegan, James A Ridenour, Robert J Donnelly, Andrew T Kerr
{"title":"Byproduct identification: crystal structure of potassium 2-eth-oxy-2-oxo-acetate.","authors":"Shannon E Creegan, James A Ridenour, Robert J Donnelly, Andrew T Kerr","doi":"10.1107/S205698902600914X","DOIUrl":"https://doi.org/10.1107/S205698902600914X","url":null,"abstract":"<p><p>Potassium 2-eth-oxy-2-oxo-acetate, K<sup>+</sup>·C<sub>4</sub>H<sub>5</sub>O<sub>4</sub> <sup>-</sup>, was identified as a byproduct in the first step of synthesizing the shelf-stable salt potassium nitro-aceto-nitrile (KNAN). A single crystal of the title salt was obtained by recrystallization of the ethanol filtrate resulting from the purification of the intended product salt, potassium ethyl nitro-cyano-acetate. The asymmetric unit of K<sup>+</sup>·C<sub>4</sub>H<sub>5</sub>O<sub>4</sub> <sup>-</sup>, contains a single potassium cation and a 2-eth-oxy-2-oxo-acetate anion, the ethyl group of which is disordered over two sets of sites in a 0.792 (13):0.208 (13) ratio. The packing is dictated primarily by K-O electrostatic inter-actions and comprises eight bonded oxygen atoms per cation, with distances ranging from 2.706 (2) to 3.053 (4) Å.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1136-1139"},"PeriodicalIF":0.5,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638022/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102755","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 the pharmaceutical impurity 2-(4-chloro-benzo-yl)pyridine. 医药杂质2-（4-氯-苯并基）吡啶的晶体结构。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009175
Karan J Singh, Joseph M Tanski
{"title":"Crystal structure of the pharmaceutical impurity 2-(4-chloro-benzo-yl)pyridine.","authors":"Karan J Singh, Joseph M Tanski","doi":"10.1107/S2056989026009175","DOIUrl":"https://doi.org/10.1107/S2056989026009175","url":null,"abstract":"<p><p>The title compound, C<sub>12</sub>H<sub>8</sub>ClNO, is a pharmaceutical impurity and possible inter-mediate in the synthesis of carbinoxamine. The aromatic rings of the mol-ecule twist relative to one another resulting in an inter-planar angle of 38.1 (1)°. In the extended structure, the mol-ecules are packed into rippled sheets with offset face-to-face stacking of each aromatic ring with the equivalent ring in the neighboring mol-ecule.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1145-1148"},"PeriodicalIF":0.5,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637999/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102866","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 (Z)-2-({amino-[6-phenyl-3-(4-methylphen-yl)-1,2,4-triazin-5-yl]methyl-idene}amino)-6-meth-oxy-benzo[d]thia-zole-4,7-diyl di-acetate. (Z)-2-（{氨基-[6-苯基-3-（4-甲基苯基）-1,2,4-三嗪-5-基]甲基二烯}氨基）-6-甲基-氧基苯并[d]硫唑-4,7-二基乙酸酯的合成、晶体结构和Hirshfeld表面分析
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008972
Yaroslav K Shtaitz, Dmitry S Kopchuk, Vasiliy S Gaviko, Menberu Mengesha Woldemariam, Mehmet Akkurt, Nizami A Ekberov, Asmet N Azizova
{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-2-({amino-[6-phenyl-3-(4-methylphen-yl)-1,2,4-triazin-5-yl]methyl-idene}amino)-6-meth-oxy-benzo[<i>d</i>]thia-zole-4,7-diyl di-acetate.","authors":"Yaroslav K Shtaitz, Dmitry S Kopchuk, Vasiliy S Gaviko, Menberu Mengesha Woldemariam, Mehmet Akkurt, Nizami A Ekberov, Asmet N Azizova","doi":"10.1107/S2056989026008972","DOIUrl":"https://doi.org/10.1107/S2056989026008972","url":null,"abstract":"<p><p>The stable conformation of the title mol-ecule, C<sub>29</sub>H<sub>24</sub>N<sub>6</sub>O<sub>5</sub>S, is caused by two intra-molecular N-H⋯N hydrogen bonds producing fused <i>S</i>(5) and <i>S</i>(6) rings. In the crystal, mol-ecules are connected by inter-molecular N-H⋯O inter-actions along the <i>b</i>-axis direction, forming <i>C</i>(9) chains. Furthermore, there are π-π inter-actions [centroid-to-centroid distance = 3.8200 (12) Å] between the benzene ring of the <i>p</i>-tolyl group and the 1,2,4-triazine ring in the same direction. As a result, the mol-ecules form ribbons along the <i>b</i>-axis direction,. A Hirshfeld surface analysis was performed, showing the predominance of H⋯H, O⋯H/H⋯O, C⋯H/H⋯C and N⋯H/H⋯N contacts.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1140-1144"},"PeriodicalIF":0.5,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638006/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102672","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 structures of new psychoactive substances 4-HO-DET and 4-AcO-DET. 新型精神活性物质4-HO-DET和4-AcO-DET的晶体结构。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009217
Marilyn Naeem, Christopher Pauli, Caleb King, Andrew R Chadeayne, James A Golen, David R Manke
{"title":"Crystal structures of new psychoactive substances 4-HO-DET and 4-AcO-DET.","authors":"Marilyn Naeem, Christopher Pauli, Caleb King, Andrew R Chadeayne, James A Golen, David R Manke","doi":"10.1107/S2056989026009217","DOIUrl":"https://doi.org/10.1107/S2056989026009217","url":null,"abstract":"<p><p>The solid-state structures of 4-hy-droxy-<i>N</i>,<i>N</i>-di-ethyl-tryptammonium (4-HO-DET) hydro-fumarate {systematic name: dieth-yl[2-(4-hy-droxy-1<i>H</i>-indol-3-yl)eth-yl]aza-nium 3-carb-oxy-prop-2-enoate}, C<sub>14</sub>H<sub>21</sub>N<sub>2</sub>O<sup>+</sup>·C<sub>4</sub>H<sub>3</sub>O<sub>4</sub> <sup>-</sup>, and 4-acet-oxy-<i>N</i>,<i>N</i>-di-ethyl-tryptammonium (4-AcO-DET) fumarate/fumaric acid {systematic name: bis-{[2-(4-acet-oxy-1<i>H</i>-indol-3-yl)eth-yl]di-ethyl-aza-nium} but-2-ene-dio-ate-(<i>E</i>)-butenedioic acid (1/1)}, 2C<sub>16</sub>H<sub>23</sub>N<sub>2</sub>O<sup>2+</sup>·C<sub>4</sub>H<sub>2</sub>O<sub>4</sub> <sup>2-</sup>·C<sub>4</sub>H<sub>4</sub>O<sub>4</sub>, were determined by single-crystal X-ray diffraction. The 4-HO-DET structure exhibits a single tryptammonium cation and a single hydro-fumarate anion in the asymmetric unit. The ions are joined together by N-H⋯O and O-H⋯O hydrogen bonds in two-dimensional sheets lying in the (001) plane. The 4-AcO-DET structure exhibits a single tryptammonium cation, half of a fumarate dianion and half of a fumaric acid mol-ecule in the asymmetric unit. The ions and mol-ecules are joined together by N-H⋯O and O-H⋯O hydrogen bonds in an infinite three-dimensional network.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1165-1169"},"PeriodicalIF":0.5,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638013/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102353","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 2,5-dimethyl-1H-benzo[d]imidazole. 2,5-二甲基- 1h -苯并咪唑的晶体结构和Hirshfeld表面分析。
IF 0.5
Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009072
Achrafe Oulhaj, Jihad Sebhaoui, Gamal Al Ati, Fares Hezam Al-Ostoot, Joel T Mague, El Mokhtar Essassi, Adam Duong, Karim Chkirate
{"title":"Crystal structure and Hirshfeld surface analysis of 2,5-dimethyl-1<i>H</i>-benzo[<i>d</i>]imidazole.","authors":"Achrafe Oulhaj, Jihad Sebhaoui, Gamal Al Ati, Fares Hezam Al-Ostoot, Joel T Mague, El Mokhtar Essassi, Adam Duong, Karim Chkirate","doi":"10.1107/S2056989026009072","DOIUrl":"https://doi.org/10.1107/S2056989026009072","url":null,"abstract":"<p><p>The title mol-ecule, C<sub>9</sub>H<sub>10</sub>N<sub>2</sub>, exhibits whole-mol-ecule disorder in a 0.849 (4)/0.151 (4) ratio. The bicyclic portion is planar. In the crystal, a layer structure parallel to the <i>ac</i> plane is generated by N-H⋯N hydrogen bonds and C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H, C⋯H/H⋯C and N⋯H/H⋯N inter-actions.</p>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1154-1159"},"PeriodicalIF":0.5,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638023/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102786","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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