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2 - [1 - (2 - 羟基 - 3 - 甲氧基苄基) - 1H - 苯并咪唑 - 2 - 基] - 6 - 甲氧基苯酚一水合物

2-[1-(2-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-6-methoxyphenol monohydrate.

作者信息

Al-Douh Mohammed H, Osman Hasnah, Hamid Shafida A, Kia Reza, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Mar 28;65(Pt 4):o913-4. doi: 10.1107/S1600536809010769.

Abstract

The asymmetric unit of the title compound, C(22)H(20)N(2)O(4)·H(2)O, comprises a substituted benzimidazole molecule and a water mol-ecule of crystallization. The dihedral angles between the benzimidazole ring system and the two outer benzene rings are 16.54 (4) and 86.13 (4)°. The dihedral angle between the two hydr-oxy-substituted benzene rings is 82.20 (5)°. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds, involving the hydr-oxy groups and water mol-ecules, form R(4) (4)(8) ring motifs, and link symmetry-related mol-ecules into extended chains along the c axis. The crystal structure is further stabilized by weak inter-molecular C-H⋯O hydrogen bonds, weak C-H⋯π and π-π stacking [centroid-centroid = 3.6495 (6)-3.7130 (6) Å] inter-actions. Intra-molecular O-H⋯O and O-H⋯N inter-actions are also present.

摘要

标题化合物C₂₂H₂₀N₂O₄·H₂O的不对称单元包含一个取代苯并咪唑分子和一个结晶水分子。苯并咪唑环系与两个外部苯环之间的二面角分别为16.54 (4)°和86.13 (4)°。两个羟基取代苯环之间的二面角为82.20 (5)°。在晶体结构中,涉及羟基和水分子的分子间O—H⋯O氢键形成R(4) (4)(8)环模式,并将对称相关的分子沿c轴连接成延伸链。晶体结构通过弱分子间C—H⋯O氢键、弱C—H⋯π和π–π堆积[质心–质心距离 = 3.6495 (6)–3.7130 (6) Å]相互作用进一步稳定。分子内也存在O—H⋯O和O—H⋯N相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/05e9/2968983/3787f5639a91/e-65-0o913-fig1.jpg

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