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1-(2-羟乙基)-2-对甲苯基-1H-苯并咪唑-5-羧酸乙酯

Ethyl 1-(2-hy-droxy-eth-yl)-2-p-tolyl-1H-benzimidazole-5-carboxyl-ate.

作者信息

Arumugam Natarajan, Abdul Rahim Aisyah Saad, Wahab Habibah A, Goh Jia Hao, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 5;66(Pt 7):o1590-1. doi: 10.1107/S1600536810020799.

Abstract

The asymmetric unit of the title compound, C(19)H(20)N(2)O(3), contains two mol-ecules (A and B) with slightly different orientations of the ethyl groups with respect to the attached carboxyl-ate groups. Intra-molecular C-H⋯O hydrogen bonds generate S(8) ring motifs in both mol-ecules A and B. In each mol-ecule, the benzimidazole ring system is essentially planar, with maximum deviations of 0.023 (1) and 0.020 (1) Å, respectively, for mol-ecules A and B. The dihedral angle between the benzimidazole ring system and the phenyl ring is 37.34 (5)° for mol-ecule A and 42.42 (5)° for mol-ecule B. In the crystal, O-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules into [100] columns with a cross-section of two-mol-ecule by two-mol-ecule wide, and further stabilization is provided by weak C-H⋯π and π-π inter-actions [centroid separations = 3.5207 (7) and 3.6314 (8) Å].

摘要

标题化合物C(19)H(20)N(2)O(3)的不对称单元包含两个分子(A和B),其中乙基相对于相连的羧酸根基团的取向略有不同。分子内C-H⋯O氢键在分子A和B中均产生S(8)环 motif。在每个分子中,苯并咪唑环系基本呈平面状,分子A和B的最大偏差分别为0.023 (1) Å和0.020 (1) Å。分子A中苯并咪唑环系与苯环之间的二面角为37.34 (5)°,分子B中为42.42 (5)°。在晶体中,O-H⋯N和C-H⋯O氢键将分子连接成[100]方向的柱体,其横截面为两个分子宽乘以两个分子宽,并且通过弱C-H⋯π和π-π相互作用[质心间距 = 3.5207 (7) Å和3.6314 (8) Å]提供进一步的稳定作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/abff/3006903/4e5bb7cc0402/e-66-o1590-fig1.jpg

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