Acta Crystallographica Section E: Crystallographic Communications最新文献_第3页

Synthesis and crystal structure of N-benzyl-5,6-ep-oxy-7-oxabi-cyclo-[2.2.1]heptane-2,3-dicarboximide. n -苄基-5,6-环氧-7-奥沙比-环-[2.2.1]庚烷-2,3-二碳酰亚胺的合成与晶体结构

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009205

Joseph F DeJesus, Mary Helene Marmande, Bailey N Baxter, Masakazu Nambo, Cathleen M Crudden, David C Forbes

引用次数: 0

Crystal structure of a hydrate of 1,3,5-substituted 2,4,6-tri-alkyl-benzene bearing hy-droxy-methyl and pyridinyl-amino groups. 含羟基甲基和吡啶基氨基的1,3,5-取代2,4,6-三烷基苯水合物的晶体结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008856

Manuel Stapf, Wilhelm Seichter, Monika Mazik

{"title":"Crystal structure of a hydrate of 1,3,5-substituted 2,4,6-tri-alkyl-benzene bearing hy-droxy-methyl and pyridinyl-amino groups.","authors":"Manuel Stapf, Wilhelm Seichter, Monika Mazik","doi":"10.1107/S2056989026008856","DOIUrl":"https://doi.org/10.1107/S2056989026008856","url":null,"abstract":"The asymmetric unit of the title compound, (3,5-bis-{[(4,6-di-methyl-pyridin-2-yl)amino]-meth-yl}-2,4,6-tri-ethyl-phen-yl)methanol sesquihydrate, C29H40N4O·1.5H2O, 1·1.5H2O, contains two crystallographically independent mol-ecules (I and II) and three water mol-ecules [(1)2(H2O)3]. These components are connected by O-H⋯O and N-H⋯O hydrogen bonds to form a 2:3 complex. Within this structural unit, the three water mol-ecules and one of the hy-droxy-methyl O atoms create a strongly distorted eight-membered R 4 3(8) supra-molecular synthon. In addition, the three water mol-ecules form a structure unit that can be defined as a D3 water cluster. In the crystal, neighbouring 2:3 complexes are linked by N-H⋯O and O-H⋯N hydrogen bonds into infinite strand-like aggregates extending along the a-axis direction. The pattern of non-covalent inter-molecular bonding is completed by numerous C-H⋯π arene inter-actions. The crystal contains highly disordered solvent mol-ecules that could not be refined to an acceptable level. Their contribution to the diffraction intensities was therefore removed using the BYPASS routine in OLEX2, and these solvent mol-ecules were excluded from the reported mol-ecular weight and crystal density.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1149-1153"},"PeriodicalIF":0.5,"publicationDate":"2026-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13637998/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102819","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 and structure of di-chlorido-{(E)-4-methyl-N'-[1-(pyridin-2-yl)ethyl-idene]benzohydrazide}zinc(II). 二氯-{(E)-4-甲基- n '-[1-（吡啶-2-基）乙基]苯并肼}锌的合成与结构

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-08 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008674

Mohamedou El Boukhary, Thierno Moussa Seck, Farba Bouyagui Tamboura, Ibrahima Elhadji Thiam, Aliou Hamady Barry, Pascal Retailleau, Mohamed Gaye

引用次数: 0

Crystal structure and Hirshfeld surface of 5-bromo-salicylic acid di-methyl-formamide mono-solvate. 5-溴水杨酸二甲基甲酰胺单溶剂化物的晶体结构和Hirshfeld表面。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-03 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008984

Oluwatoyin Akerele, Andreas Lemmerer

{"title":"Crystal structure and Hirshfeld surface of 5-bromo-salicylic acid di-methyl-formamide mono-solvate.","authors":"Oluwatoyin Akerele, Andreas Lemmerer","doi":"10.1107/S2056989026008984","DOIUrl":"https://doi.org/10.1107/S2056989026008984","url":null,"abstract":"The structure of the title compound, C7H5BrO3·C3H7NO, at 173 K has triclinic (P1) symmetry with Z = 4. The asymmetric unit comprises two mol-ecules of 5-bromo-salicylic acid and two mol-ecules of N,N-di-methyl-formamide (DMF). The crystal structure is dominated by strong O-H⋯O hydrogen bonds between the carb-oxy-lic acid group of the 5-bromo-salicylic acid molecules and the carbonyl oxygen atom of the DMF mol-ecules, with the solvent acting as a hydrogen-bond acceptor. This inter-action prevents the formation of the common carb-oxy-lic acid dimer observed in many benzoic acid derivatives. Additional C-H⋯O hydrogen bonds and Br⋯O non-covalent inter-actions between neighbouring mol-ecules contribute to the cohesion of the structure. Aromatic π-π stacking inter-actions between adjacent benzene rings further consolidate the crystal structure and generate a three-dimensional supra-molecular assembly. Hirshfeld surface analysis confirms that H⋯H, H⋯O/O⋯H and Br⋯H/H⋯Br contacts make the largest contributions to the crystal packing. The inclusion of DMF therefore plays a significant role in directing the inter-molecular inter-actions and overall supra-molecular packing of the crystal structure.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1104-1106"},"PeriodicalIF":0.5,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638008/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102775","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, structure and computational study of di-acetato-bis-(2-amino-6-fluoro-1,3-benzo-thia-zole-κN ³)zinc(II). 二乙酸乙酯-双-（2-氨基-6-氟-1,3-苯并噻唑-κ n3）锌（II）的合成、结构及计算研究。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-03 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026009163

Dilshoda Amanova, Zubaydabegim Radjabova, Sardor Murodov, Sevinch Erkinboyeva, Odil Choriev, Jamshid Ashurov, Shahlo Daminova

{"title":"Synthesis, structure and computational study of di-acetato-bis-(2-amino-6-fluoro-1,3-benzo-thia-zole-κN 3)zinc(II).","authors":"Dilshoda Amanova, Zubaydabegim Radjabova, Sardor Murodov, Sevinch Erkinboyeva, Odil Choriev, Jamshid Ashurov, Shahlo Daminova","doi":"10.1107/S2056989026009163","DOIUrl":"https://doi.org/10.1107/S2056989026009163","url":null,"abstract":"In the title zinc(II) complex, [Zn(C2H3O2)2(C7H5FN2S)2], the ZnII atom adopts a tetra-hedral coordination geometry (τ4 = 0.96), defined by two nitro-gen atoms from two neutral 2-amino-6-fluoro-1,3-benzo-thia-zole ligands and two oxygen atoms from two monodentately coordinated acetate anions. The crystal packing is governed by classical N-H⋯O hydrogen bonds, which generate one-dimensional chains extending along the [011] direction. These chains are further reinforced by bifurcated N-H⋯(O,F) hydrogen bonds together with C-H⋯π, O⋯π, and offset π-π inter-actions, resulting in a robust three-dimensional supra-molecular framework. Hirshfeld surface analysis reveals that H⋯H (31.5%), C⋯H/H⋯C (16.3%), O⋯H/H⋯O (13.0%), F⋯H/H⋯F (12.9%), and S⋯H/H⋯S (10.2%) contacts make the largest contributions to the crystal packing, while a void analysis confirms the efficient packing of the mol-ecules within the crystal.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1126-1131"},"PeriodicalIF":0.5,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638017/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102769","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 and structure of ethyl 2,2-dimethyl-3-(naphthalen-1-yl)-1,2-di-hydro-benzo[c]siline-4-carboxyl-ate. 2,2-二甲基-3-（萘-1-基）-1,2-二氢苯并[c]硅-4-羧酸酯的合成与结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-03 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008388

Xiaoxiao Tang, Liyun Zhang

引用次数: 0

Synthesis, crystal structure and Hirshfeld surface analysis of 2-(ethyl-sulfan-yl)-3-(2-methyl-prop-yl)-5,5-diphenyl-4,5-di-hydro-3H-imidazol-4-one. 2-（乙基-巯基）-3-（2-甲基-丙基）-5,5-二苯基-4,5-二氢- 3h -咪唑-4-酮的合成、晶体结构和Hirshfeld表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-03 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008790

Abderrazzak El Moutaouakil Ala Allah, Chiara Massera, Abdulsalam Alsubari, Joel T Mague, Youssef Ramli

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 2-(ethyl-sulfan-yl)-3-(2-methyl-prop-yl)-5,5-diphenyl-4,5-di-hydro-3H-imidazol-4-one.","authors":"Abderrazzak El Moutaouakil Ala Allah, Chiara Massera, Abdulsalam Alsubari, Joel T Mague, Youssef Ramli","doi":"10.1107/S2056989026008790","DOIUrl":"https://doi.org/10.1107/S2056989026008790","url":null,"abstract":"In the title compound, C21H24N2OS, are reported. The imidazolone ring is essentially planar, and the coordination geometry about the N-substituted nitro-gen atom is also nearly planar, consistent with partial π-delocalization involving its lone pair. The two phenyl rings are markedly inclined to the imidazolone plane, with dihedral angles of 74.98 (9) and 59.67 (8)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions contribute to the three-dimensional packing arrangement. Hirshfeld surface analysis shows that H⋯H contacts dominate the inter-molecular inter-actions, accounting for 68.5% of the surface, followed by C⋯H/H⋯C (19.1%) and O⋯H/H⋯O (6.1%) contacts. A comparison with related structures in the Cambridge Structural Database indicates that the geometric parameters of the heterocyclic core are consistent with those of closely related derivatives.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1117-1121"},"PeriodicalIF":0.5,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638012/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102739","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 3-[5-(4-chloro-phen-yl)-2-sulfanyl-idene-1,3,4-oxa-diazol-3-yl]-3-(4-methyl-phen-yl)-1-(thio-phen-2-yl)propan-1-one. 3-[5-（4-氯苯基）-2-磺胺基-1,3,4-氧二唑-3-基]-3-（4-甲基苯基）-1-（硫代苯-2-基）丙烷-1- 1的合成、晶体结构和Hirshfeld表面分析。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-03 eCollection Date: 2026-10-01 DOI: 10.1107/S2056989026008819

Shailakshi Jain, Sharatha Kumar, Tuncer Hökelek

引用次数: 0

Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, inter-action energy calculations and energy frameworks of N-(2-methyl-phen-yl)-N'-pivaloyl-thio-urea. N-（2-甲基-苯基）-N′-戊酰硫代尿素的合成、晶体结构测定、Hirshfeld表面和晶体空洞分析、相互作用能计算和能量框架。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-03 eCollection Date: 2026-10-01 DOI: 10.1107/S205698902600890X

Sharatha Kumar, Tuncer Hökelek

{"title":"Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, inter-action energy calculations and energy frameworks of N-(2-methyl-phen-yl)-N'-pivaloyl-thio-urea.","authors":"Sharatha Kumar, Tuncer Hökelek","doi":"10.1107/S205698902600890X","DOIUrl":"https://doi.org/10.1107/S205698902600890X","url":null,"abstract":"The title compound [systematic name: 3-(2,2-di-methyl-propano-yl)-1-(2-methyl-phen-yl)thio-urea], C13H18N2OS, consists of methyl-phenyl and pivaloyl moieties attached to the N atoms of thio-urea. The latter is twisted by 78.08 (10)° with respect to the phenyl ring. An intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif consolidates the mol-ecular conformation. In the crystal, C-H⋯S hydrogen bonds link two mol-ecules, enclosing R 2 2(14) ring motifs, into centrosymmetric dimers. Furthermore, π-π stacking and C-H⋯π(ring) inter-actions are present. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H⋯H (62.4%), H⋯S/S⋯H (13.6%) and H⋯C/C⋯H (12.9%) inter-actions. The volume of the crystal voids and the percentage of free space were calculated to be 91.57 Å3 and 13.35%, showing that there is no large cavity in the crystal packing. A C-H⋯S hydrogen-bonding energy of -5.4 kJ mol-1 was calculated. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the packing is dominated by dispersion energy contributions.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 10","pages":"1112-1116"},"PeriodicalIF":0.5,"publicationDate":"2026-09-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13638003/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149102763","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

Syntheses and structures of two norpsilocin derivatives: N-ethyl-4-hydroxytryptamine (4-HO-NET) and 4-hydroxy-N-propyltryptamine (4-HO-NPT) 去甲silocin衍生物n -乙基-4-羟基-色胺（4-HO-NET）和4-羟基- n -丙基-色胺（4-HO-NPT）的合成和结构。

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Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-09-01 Epub Date: 2026-09-17 DOI: 10.1107/S2056989026008571

Marilyn Naeem, Andrew R. Chadeayne, James A. Golen, David R. Manke

{"title":"Syntheses and structures of two norpsilocin derivatives: N-ethyl-4-hydroxytryptamine (4-HO-NET) and 4-hydroxy-N-propyltryptamine (4-HO-NPT)","authors":"Marilyn Naeem, Andrew R. Chadeayne, James A. Golen, David R. Manke","doi":"10.1107/S2056989026008571","DOIUrl":"10.1107/S2056989026008571","url":null,"abstract":"<div><div>The solid-state structures of N-ethyl-4-hydroxytryptamine (4-HO-NET) {systematic name: 3-[2-(ethylamino)ethyl]-1H-indol-4-ol}, C12H16N2O, and 4-hydroxy-N-propyltryptamine (4-HO-NPT) {systematic name: 3-[2-(propylamino)ethyl]-1H-indol-4-ol}, C13H18N2O, are reported. Both compounds possess a single tryptamine molecule in the asymmetric unit that exhibits an internal O—H⋯N hydrogen bond. In the extended structures, the molecules are linked by N—H⋯O hydrogen bonds to form infinite chains along [001] for 4-HO-NET and along [101] for 4-HO-NPT.</div></div><div>The solid-state structures of N-ethyl-4-hydroxytryptamine (4-HO-NET) {systematic name: 3-[2-(ethylamino)ethyl]-1H-indol-4-ol}, C12H16N2O, and 4-hydroxy-N-propyltryptamine (4-HO-NPT) {systematic name: 3-[2-(propylamino)ethyl]-1H-indol-4-ol}, C13H18N2O, are reported. Both compounds possess a single tryptamine molecule in the asymmetric unit that exhibits an internal O—H⋯N hydrogen bond. In the extended structures, the molecules are linked by N—H⋯O hydrogen bonds to form infinite chains along [001] for 4-HO-NET and along [101] for 4-HO-NPT.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1082-1086"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904920","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}

引用次数: 0