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1-苯基-2-[4-(三氟甲基)苯基]-1H-苯并咪唑-5-羧酸乙酯

Ethyl 1-phenyl-2-[4-(trifluoro-meth-yl)phen-yl]-1H-benzimidazole-5-carboxyl-ate.

作者信息

Yoon Yeong Keng, Ali Mohamed Ashraf, Choon Tan Soo, Arshad Suhana, Razak Ibrahim Abdul

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1864-5. doi: 10.1107/S1600536812022210. Epub 2012 May 23.

DOI:10.1107/S1600536812022210
PMID:22719628
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3379430/
Abstract

The asymmetric unit of the title compound, C(23)H(17)F(3)N(2)O(2), contains two mol-ecules. In one of the mol-ecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05 (8) and 33.70 (8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24 (10)°. The corresponding values in the other mol-ecule are 58.40 (8), 25.90 (8) and 60.83 (10)°, respectively. In the crystal, mol-ecules are linked into chains along [100] by C-H⋯O and C-H⋯N hydrogen bonds. Aromatic π-π stacking inter-actions [centroid-centroid distance = 3.6700 (12) Å] also occur.

摘要

标题化合物C₂₃H₁₇F₃N₂O₂的不对称单元包含两个分子。在其中一个分子中,苯基和三氟甲基取代的苯环与苯并咪唑环体系分别形成52.05(8)°和33.70(8)°的二面角,而它们之间的二面角为58.24(10)°。另一个分子中的相应值分别为58.40(8)°、25.90(8)°和60.83(10)°。在晶体中,分子通过C—H⋯O和C—H⋯N氢键沿[100]方向连接成链。还存在芳香π-π堆积相互作用[质心-质心距离 = 3.6700(12)Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a35/3379430/c7434f938cdb/e-68-o1864-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a35/3379430/27eb2169ae62/e-68-o1864-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a35/3379430/c7434f938cdb/e-68-o1864-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a35/3379430/27eb2169ae62/e-68-o1864-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1a35/3379430/c7434f938cdb/e-68-o1864-fig2.jpg

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