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3-(2-羟乙基)-1-(4-硝基苯基)-1-苯并咪唑-3-鎓溴化物

3-(2-Hy-droxy-eth-yl)-1-(4-nitro-phen-yl)-1-benzo[]imidazol-3-ium bromide.

作者信息

Ibrahim Halliru, Zamisa Sizwe J, Bala Muhammad D, Ntola Pinkie, Friedrich Holger B

机构信息

Department of Chemistry, Durban University of Technology, PO Box 1334, Durban, 4000, South Africa.

School of Chemistry and Physics, University of KwaZulu-Natal, Private Bag X54001, Durban, 4000, South Africa.

出版信息

IUCrdata. 2024 Dec 10;9(Pt 12):x241168. doi: 10.1107/S2414314624011684. eCollection 2024 Dec.

Abstract

The cation of the title salt, CHNO ·Br, has a dihedral angle of 24.26 (6)° between its fused imidazole and 4-nitro-phenyl rings and the N-C-C-O torsion angle associated with the hy-droxy-ethyl substituent is 60.15 (17)°. In the crystal, the bromide ions act as double acceptors for hydrogen bonds from a hydroxyl group (O-H⋯Br) and a fused imidazolium moiety (C-H⋯Br). Additionally, C-H⋯O hydrogen bonds between the phenyl group and hydroxyl oxygen atom create a two-dimensional supra-molecular network extending diagonally in the crystallographic plane.

摘要

标题盐CHNO·Br的阳离子中,稠合的咪唑环与4-硝基苯环之间的二面角为24.26 (6)°,与羟乙基取代基相关的N-C-C-O扭转角为60.15 (17)°。在晶体中,溴离子作为来自羟基(O-H⋯Br)和稠合咪唑鎓部分(C-H⋯Br)的氢键的双受体。此外,苯基与羟基氧原子之间的C-H⋯O氢键形成了一个在晶体学平面中对角延伸的二维超分子网络。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8411/11701757/9ad60c59a749/x-09-x241168-fig1.jpg

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