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2-(4-甲氧基苯基)-1-[3-(2-氧代吡咯烷-1-基)丙基]-1H-苯并咪唑-5-羧酸乙酯

Ethyl 2-(4-meth-oxy-phen-yl)-1-[3-(2-oxopyrrolidin-1-yl)prop-yl]-1H-benzimidazole-5-carboxyl-ate.

作者信息

Yoon Yeong Keng, Ali Mohamed Ashraf, Choon Tan Soo, Asik Safra Izuani Jama, Razak Ibrahim Abdul

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o308-9. doi: 10.1107/S1600536811055966. Epub 2012 Jan 7.

DOI:10.1107/S1600536811055966
PMID:22346946
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3275001/
Abstract

The asymmetric unit of the title compound, C(24)H(27)N(3)O(4), contains two mol-ecules, A and B. The benzimidazole rings are essentially planar [maximum deviations = 0.0144 (10) and 0.0311 (8) Å in A and B, respectively]. The dihedral angle between the benzimidazole mean plane and its attached benzene ring is 36.90 (5) ° for mol-ecule A and 51.40 (5) ° for mol-ecule B. In both mol-ecules, the pyrrolidine ring adopts an envelope conformation with a C atom as the flap. In molecule B, the flap C atom is disordered over two positions in a 0.711 (6):0.289 (6) ratio. In the crystal, C-H⋯O inter-actions link the mol-ecules, generating [100] chains. The crystal packing also features weak π-π inter-actions between the imidazole and benzene rings [centroid-centroid distances = 3.8007 (7) and 3.8086 (7) Å] and between the benzene rings [centroid-centroid distance = 3.7001 (7) Å] and C-H⋯π inter-actions involving the benzene rings.

摘要

标题化合物C(24)H(27)N(3)O(4)的不对称单元包含两个分子,A和B。苯并咪唑环基本呈平面状[A和B中最大偏差分别为0.0144 (10)和0.0311 (8) Å]。分子A中苯并咪唑平均平面与其相连苯环之间的二面角为36.90 (5)°,分子B中为51.40 (5)°。在两个分子中,吡咯烷环均采取以一个C原子为瓣的信封构象。在分子B中,瓣C原子在两个位置上无序,比例为0.711 (6):0.289 (6)。在晶体中,C—H⋯O相互作用连接分子,形成[100]链。晶体堆积还具有咪唑环与苯环之间[质心-质心距离 = 3.8007 (7)和3.8086 (7) Å]以及苯环之间[质心-质心距离 = 3.7001 (7) Å]的弱π-π相互作用,以及涉及苯环的C—H⋯π相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02bc/3275001/d70cddf5d04c/e-68-0o308-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02bc/3275001/4ba699d7a729/e-68-0o308-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02bc/3275001/d70cddf5d04c/e-68-0o308-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02bc/3275001/4ba699d7a729/e-68-0o308-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/02bc/3275001/d70cddf5d04c/e-68-0o308-fig2.jpg

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