Acta Crystallographica Section E: Crystallographic Communications最新文献

Crystal structures and Hirshfeld surface analyses of two precursors of the etoxazole metabolite 'R8'. 乙恶唑代谢物R8两种前体的晶体结构和赫希菲尔德表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026004329

Chaluvarangaiah Sowbhagya, Thaluru M Mohan Kumar, Papegowda Bhavya, Holehundi J Shankara Prasad, C Harish Chinthal, Hemmige S Yathirajan, Sean Parkin

{"title":"Crystal structures and Hirshfeld surface analyses of two precursors of the etoxazole metabolite 'R8'.","authors":"Chaluvarangaiah Sowbhagya, Thaluru M Mohan Kumar, Papegowda Bhavya, Holehundi J Shankara Prasad, C Harish Chinthal, Hemmige S Yathirajan, Sean Parkin","doi":"10.1107/S2056989026004329","DOIUrl":"https://doi.org/10.1107/S2056989026004329","url":null,"abstract":"Etoxazole is an agricultural pesticide that degrades into potentially haza-rdous metabolites, necessitating a thorough understanding of their chemical properties for accurate environmental and health risk assessments. This study reports the synthesis and structural characterization of two precursors of an etoxazole metabolite designated 'R8': 1-(4-tert-butyl-2-eth-oxy-phen-yl)-2-hy-droxy-ethan-1-one, C14H20O3 (I), and 1-(4-tert-butyl-2-eth-oxy-phen-yl)ethan-1-one, C14H20O2 (II). Compound I crystallizes with the symmetry of space group Pnma, while II crystallizes as P21/m. In both structures, the mol-ecules lie on crystallographic mirror planes (Z' = 1/2) and exhibit a high degree of conformational similarity, differing primarily in the torsion angle of the tert-butyl group. The crystal packing in both structures is consolidated by weak C-H⋯π contacts that assemble the mol-ecules into columns parallel to the crystallographic b axes. Hirshfeld-surface analyses show that the inter-molecular inter-actions in both compounds are overwhelmingly dominated by contacts involving hydrogen atoms.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 5","pages":"530-533"},"PeriodicalIF":0.6,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13148199/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832332","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 10-(3-benzyl-thio-phen-2-yl)-5,5-di-fluoro-5H-4λ⁴,5λ⁴-di-pyrrolo-[1,2-c:2',1'-f][1,3,2]di-aza-borinine. 10-（3-苄基-噻吩-2-基）-5,5-二氟- 5h -4λ4,5 - λ4-二吡咯-[1,2-c:2',1'-f][1,3,2]二氮杂-硼的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026003889

Zlata A Polianskaia, Artem S Larionov, Victor N Khrustalev, Mehmet Akkurt, Gizachew Mulugeta Manahelohe, Narmina A Guliyeva, Khudayar I Hasanov

引用次数: 0

Synthesis, crystal structure and Hirshfeld surface analysis of 2-oxo-N-(pyridin-4-yl)-2H-chromene-3-carboxamide. 2-氧- n-（吡啶-4-基）- 2h -铬-3-羧酰胺的合成、晶体结构及表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026003798

M Sunithakumari, M Harish Kumar, H C Devarajegowda, M U Gagan, V Dwarakanath, B S Palakshamurthy

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of 2-oxo-N-(pyridin-4-yl)-2H-chromene-3-carboxamide.","authors":"M Sunithakumari, M Harish Kumar, H C Devarajegowda, M U Gagan, V Dwarakanath, B S Palakshamurthy","doi":"10.1107/S2056989026003798","DOIUrl":"https://doi.org/10.1107/S2056989026003798","url":null,"abstract":"In the title compound, C15H10N2O3, the dihedral angle between the heterocyclic 2H-chromene and the pyridine moieties is 2.09 (9)°. The mol-ecule exhibits an almost planar conformation (r.m.s. deviation = 0.048 Å). The torsion angle associated with the amide linkage between the 2H-chromene and pyridine moieties is -179.17 (18)ο and found to be anti-periplanar. In the crystal, C-H⋯O hydrogen bonds form two sets of inversion dimers, generating R 2 2(14) and R 2 2(16) synthons that propagate along the [010] direction. The mol-ecular packing in the crystal is further consolidated by C= O⋯π inter-actions and π-π stacking with centroid-centroid separations of 3.732 (2), 3.815 (2) and 3.947 (2) Å. The two-dimensional fingerprint plots indicate that the major contributions to the crystal packing arise from H⋯O/O⋯H (19.5%), H⋯C/C⋯H (14.1%), H⋯N/N⋯H (8.0%) and O⋯C/C⋯O (5.0%) inter-actions.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 5","pages":"516-520"},"PeriodicalIF":0.6,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13148201/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832331","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, Hirshfeld surface analysis of 2-(eth-oxy-carbon-yl)quinolinium tetra-chlorido(quinoline-2-carboxyl-ato-κ² N,O)stannate(IV) monohydrate. 2-（eth-氧-碳-基）喹啉四氯-（喹啉-2-羧基- -κ 2n，O）锡酸盐（IV）一水化合物的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026003932

Tarek Benlatreche, Boutheina Boualia, Mohamed Abdellatif Bensegueni, Stéphane Golhen

{"title":"Crystal structure, Hirshfeld surface analysis of 2-(eth-oxy-carbon-yl)quinolinium tetra-chlorido(quinoline-2-carboxyl-ato-κ2 N,O)stannate(IV) monohydrate.","authors":"Tarek Benlatreche, Boutheina Boualia, Mohamed Abdellatif Bensegueni, Stéphane Golhen","doi":"10.1107/S2056989026003932","DOIUrl":"https://doi.org/10.1107/S2056989026003932","url":null,"abstract":"The asymmetric unit of the title hydrated complex salt, (C12H12NO2)[Sn(C10H6NO2)Cl4]·H2O, consists of one 2-(eth-oxy-carbon-yl)quinolinium cation, one tetra-chlorido-(quinolinium-2-carboxyl-ato)stannate(IV) anion and one water mol-ecule. The compound was obtained by reaction of quinaldic acid with tin(II) chloride dihydrate in ethanol. The SnIV atom is six-coordinated by four chloride ligands and by one N and one O atom from the quinolinium-2-carboxyl-ate ligand, forming a distorted octa-hedral coordination environment. In the mol-ecular structure, intra-molecular O-H⋯O and C-H⋯Cl hydrogen bonds are observed. In the crystal, N-H⋯O, C-H⋯O and C-H⋯Cl hydrogen bonds link the components into a three-dimensional network. In addition, Y-X⋯π (Sn-Cl⋯π) and π-π stacking inter-actions involving three aromatic rings are present, with centroid-centroid separations in the range 3.633 (2)-3.864 (2) Å.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 5","pages":"500-504"},"PeriodicalIF":0.6,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13148203/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832286","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 N-(1H-benzo[d]imidazol-2-yl)acetamide. N-（1h -苯并[d]咪唑-2-基）乙酰胺的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026004196

Akmaljon G Tojiboev, Rasul Okmanov, Asqar Abdurazakov, Sarvar Saidov, Elyor Rakhmatov, Abduakhad Kodirov, Burkhon Elmuradov

{"title":"Crystal structure and Hirshfeld surface analysis of N-(1H-benzo[d]imidazol-2-yl)acetamide.","authors":"Akmaljon G Tojiboev, Rasul Okmanov, Asqar Abdurazakov, Sarvar Saidov, Elyor Rakhmatov, Abduakhad Kodirov, Burkhon Elmuradov","doi":"10.1107/S2056989026004196","DOIUrl":"https://doi.org/10.1107/S2056989026004196","url":null,"abstract":"The crystal structure of the title com-pound, C9H9N3O, was refined using non-spherical scattering factors. This quantum crystallographic approach provided enhanced precision for the H-atom positions and a refined description of the electron density. The asymmetric unit com-prises two mol-ecules (Z' = 2) exhibiting high conformational similarity (r.m.s. deviation between the mol-ecules is 0.083 Å). In the crystal, mol-ecules form pseudocentrosymmetric dimers via inter-molecular N-H⋯O and N-H⋯N hy-dro-gen bonds. These units are further linked into supra-molecular layers characterized by D(1), C 2 2(8), C 2 2(10), R 2 2(8) and R 2 2(12) graph-set motifs. The packing is mainly consolidated by C-H⋯π inter-actions. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to qu-antify the supra-molecular assembly, identifying H⋯H (45%), C⋯H/H⋯C (20.8%), N⋯H/H⋯N (12.2%) and O⋯H/H⋯O (11.5%) contacts as the primary contributors to the crystal packing.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 5","pages":"521-524"},"PeriodicalIF":0.6,"publicationDate":"2026-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13148197/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832291","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 and mol-ecular structures of datiscetin and its monohydrate isolated from Datisca cannabina L. 大茴香中大茴香素及其一水化合物的晶体和分子结构。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026004056

Dilnoza Sh Akhmedova, Kambaral K Turgunov, Sabir Z Nishanbaev

引用次数: 0

Crystal structure and Hirshfeld surface analysis of 2-amino-5-bromo-1,3,4-triazol-3-ium chloride monohydrate. 2-氨基-5-溴-1,3,4-三唑-3-氯化铵一水合物的晶体结构和Hirshfeld表面分析。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-29 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026004378

Batirbay Torambetov, Mehmet Akkurt, Khudayar I Hasanov, Gizachew Mulugeta Manahelohe, Jamshid Ashurov, Shakhnoza Kadirova

引用次数: 0

A serendipitous product of the reaction of famotidine with copper(II). 法莫替丁与铜（II）反应的偶然产物。

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-24 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026003804

Aylen Grenni, Bruno Rosa, Javier Ellena, Gianella Facchin, Natalia Alvarez

{"title":"A serendipitous product of the reaction of famotidine with copper(II).","authors":"Aylen Grenni, Bruno Rosa, Javier Ellena, Gianella Facchin, Natalia Alvarez","doi":"10.1107/S2056989026003804","DOIUrl":"https://doi.org/10.1107/S2056989026003804","url":null,"abstract":"Reaction of CuCl2 and the anti-ulcer drug famotidine in aqueous solution results in hydrolytic cleavage of the organic mol-ecules with loss of sulfonamide fragments and subsequent crystallization of a new Cu complex, di-chlorido-{3-[(2-guanidino-thia-zol-4-yl)methyl-sulfan-yl]propanoic acid}copper(II) monohydrate, [CuCl2(C8H12N4O2S2)]·H2O (1). The CuII ions adopt a square-pyramidal environment with the basal plane comprising one chloride ion and the organic ligand acting as the N,N,S-donor bis-chelate tridentate group. The second chloride ion resides in the apical position and it completes the electrically neutral complex. The supra-molecular landscape is dominated by conventional hydrogen bonding involving strong hydrogen-bond donors and acceptors [O(N)H⋯O and O(N)H⋯Cl], which assemble the complex units and solvent water mol-ecules into bilayers parallel to the bc plane. The primary significance of the contacts with H atoms was assessed with the results of Hirshfeld analysis, which suggest a 51.3% contribution of such contacts to the surface of individual complex mol-ecules. The relatively short chalcogenide bonds [S⋯O = 3.006 (2) Å] and NH2 (guanidine)-π inter-actions are also relevant to the packing. The chemical identity of 1 and the bulk sample is confirmed by elemental analysis, IR spectroscopic and thermogravimetric data.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 5","pages":"494-499"},"PeriodicalIF":0.6,"publicationDate":"2026-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13148205/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832344","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 4-[(2,3,4,5,6-pentafluoro-phen-oxy)carbon-yl]phenyl 4-(dodec-yloxy)benzoate. 4-[（2,3,4,5,6-五氟-苯氧基）碳基]苯基4-（十二氧基）苯甲酸酯的合成与结构

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-17 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026003920

Khaleel Ahmed, B Bommalingaiah, G N Venkatareddy, H T Srinivasa, H C Devarajegowda, B S Palakshamurthy

{"title":"Synthesis and structure of 4-[(2,3,4,5,6-pentafluoro-phen-oxy)carbon-yl]phenyl 4-(dodec-yloxy)benzoate.","authors":"Khaleel Ahmed, B Bommalingaiah, G N Venkatareddy, H T Srinivasa, H C Devarajegowda, B S Palakshamurthy","doi":"10.1107/S2056989026003920","DOIUrl":"https://doi.org/10.1107/S2056989026003920","url":null,"abstract":"In the title compound, C32H33F5O5, the dihedral angle between the central carbonyl-pheyl and peripheral perfluoro-phen-oxy and (dodec-yloxy)benzoate rings are 85.24 (2) and 78.98 (2)ο, respectively, indicating that the central ring is almost normal to both adjacent rings. The pendant C12 alkyl chain adopts an all-anti conformation. In the crystal, weak C-H⋯O hydrogen bonds connect the mol-ecules, forming S(7) chains propagating along the [010] direction. The packing is consolidated by C-F⋯π inter-actions and weak π-π stacking. The Hirshfeld surface analysis reveals that the major contributions to the two-dimensional fingerprint plots are from H⋯H (45%),F⋯H/H⋯F (18.5%), O⋯H/H⋯O (9.7%), C⋯H/H⋯C (9.4%), F⋯C/C⋯F (7.3%), and F⋯F (1.9%) contacts. An energy framework calculation shows that dispersion energy (-383.4 kJ mol-1) makes by far the largest contribution.","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 Pt 5","pages":"490-493"},"PeriodicalIF":0.6,"publicationDate":"2026-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC13148204/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147832131","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 crystal structure of 1-{N'-[(4-chloro-benzene)-sulfon-yl]carbamimido-yl}-3-phenyl-thio-urea dimethyl sulfoxide monosolvate. 1-{N'-[（4-氯苯）-磺基]氨基咪唑基}-3-苯基硫脲二甲基亚砜单溶剂的合成及晶体结构

IF 0.6

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2026-04-17 eCollection Date: 2026-05-01 DOI: 10.1107/S2056989026003245

Reham A Mohamed-Ezzat, Galal H Elgemeie, Peter G Jones

引用次数: 0