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1-（3-氯苯基）-2-甲基-4-硝基-1H-咪唑-5-甲酰胺

1-(3-Chloro-phen-yl)-2-methyl-4-nitro-1H-imidazole-5-carboxamide.

作者信息

Korzański Artur, Wagner Paweł, Kubicki Maciej

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Oct 1;67(Pt 10):o2626. doi: 10.1107/S1600536811036609. Epub 2011 Sep 14.

DOI:10.1107/S1600536811036609
PMID:22058768
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3201265/
Abstract

In the crystal structure of the title compound, C(11)H(9)ClN(4)O(3), pairs of N-H⋯N(imidazole) hydrogen bonds connect the mol-ecules into centrosymmetric dimers, which are further connected by N-H⋯O(carbamo-yl) hydrogen bonds into C(4) chains along [010]. Inter-play of these two kinds of hydrogen bonds connect the mol-ecules into layers perpendicular to [101]. The imidazole [maximum deviation 0.0069 (9) Å] and phenyl rings are inclined at a dihedral angle of 58.44 (6)°; the nitro group is almost coplanar [dihedral angle 5.8 (2)°] with the imidazole ring while the carbamoyl group is almost perpendicular [70.15 (13)°] to it.

摘要

在标题化合物C(11)H(9)ClN(4)O(3)的晶体结构中，N-H⋯N（咪唑）氢键对将分子连接成中心对称的二聚体，这些二聚体通过N-H⋯O（氨基甲酰基）氢键进一步沿[010]连接成C(4)链。这两种氢键的相互作用将分子连接成垂直于[101]的层。咪唑环[最大偏差0.0069 (9) Å]与苯环的二面角为58.44 (6)°；硝基与咪唑环几乎共面[二面角5.8 (2)°]，而氨基甲酰基与咪唑环几乎垂直[70.15 (13)°]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/b55ce61aa21c/e-67-o2626-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/93f6aeef30f6/e-67-o2626-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/efa041b604ab/e-67-o2626-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/b55ce61aa21c/e-67-o2626-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/93f6aeef30f6/e-67-o2626-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/efa041b604ab/e-67-o2626-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d392/3201265/b55ce61aa21c/e-67-o2626-fig3.jpg

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本文引用的文献

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1-(4-Bromophenyl)-2-methyl-4-nitro-1H-imidazole: bifurcated Br...O halogen-nitro bonds.
1-（4-溴苯基）-2-甲基-4-硝基-1H-咪唑：分叉的Br...O卤-硝基键。
Acta Crystallogr C. 2004 May;60(Pt 5):o341-3. doi: 10.1107/S010827010400650X. Epub 2004 Apr 21.
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Cyano-cyano and chloro-cyano interactions in two imidazole derivatives.
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