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2-(4-羟基苯基)-1H-苯并咪唑-3-氯化铵一水合物

2-(4-Hy-droxy-phen-yl)-1H-benzimidazol-3-ium chloride monohydrate.

作者信息

González-Padilla Jazmin E, Rosales-Hernández Martha Cecila, Padilla-Martínez Itzia I, García-Báez Efren V, Rojas-Lima Susana

机构信息

Laboratorio de Biofisica y Biocatálisis, Sección de Estudios de Posgrado e Investigación de la Escuela Superior de Medicina del Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón s/n Casco de Santo Tomás, México, DF 11340, Mexico.

Laboratorio de Investigación en Química, Departamento de Ciencias Básicas, Unidad Profesional Interdisciplinaria de Biotecnología del Instituto Politécnico Nacional, Av. Acueducto s/n Barrio la laguna Ticoman, México, DF 07340, Mexico.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2013 Aug 31;69(Pt 9):o1485-6. doi: 10.1107/S1600536813023441. eCollection 2013.

Abstract

The title mol-ecular salt, C13H11N2O(+)·Cl(-)·H2O, crystallizes as a monohydrate. In the cation, the phenol and benzimidazole rings are almost coplanar, making a dihedral angle of 3.18 (4)°. The chloride anion and benzimidazole cation are linked by two N(+)-H⋯Cl(-) hydrogen bonds, forming chains propagating along [010]. These chains are linked through O-H⋯Cl hydrogen bonds involving the water mol-ecule and the chloride anion, which form a diamond core, giving rise to the formation of two-dimensional networks lying parallel to (10-2). Two π-π inter-actions involving the imidazolium ring with the benzene and phenol rings [centroid-centroid distances = 3.859 (3) and 3.602 (3) Å, respectively], contribute to this second dimension. A strong O-H⋯O hydrogen bond involving the water mol-ecule and the phenol substituent on the benzimidazole unit links the networks, forming a three-dimensional structure.

摘要

标题分子盐C₁₃H₁₁N₂O⁺·Cl⁻·H₂O以一水合物形式结晶。在阳离子中,苯酚环和苯并咪唑环几乎共面,二面角为3.18 (4)°。氯离子阴离子和苯并咪唑阳离子通过两个N⁺-H⋯Cl⁻氢键相连,形成沿[010]方向延伸的链。这些链通过涉及水分子和氯离子阴离子的O-H⋯Cl氢键相连,形成一个菱形核心,从而形成平行于(10-2)的二维网络。涉及咪唑环与苯环和苯酚环的两个π-π相互作用[质心-质心距离分别为3.859 (3) 和3.602 (3) Å],构成了这个第二维度。涉及水分子和苯并咪唑单元上苯酚取代基的强O-H⋯O氢键连接这些网络,形成三维结构。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ac9d/3884505/dabb0f46151c/e-69-o1485-fig1.jpg

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