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4-苯胺基-3-硝基-N-苯基苯甲酰胺

4-Anilino-3-nitro-N-phenyl-benzamide.

作者信息

Chen Guihua, Yan Jian

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Nov 24;66(Pt 12):o3286-7. doi: 10.1107/S1600536810043849.

DOI:10.1107/S1600536810043849
PMID:21589566
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3011462/
Abstract

In the title compound, C(19)H(15)N(3)O(3), the anilino and benzamide rings make dihedral angles of 10.66 (16) and 50.39 (16)°, respectively, with the nitro-substituted benzene ring. The nitro group is slightly twisted by 11.49 (17)° with respect to the attached benzene ring. There is an intra-molecular N-H⋯O hydrogen bond forming an S(6) ring. In the crystal, weak inter-molecular N-H⋯O and C-H⋯O hydrogen bonds link the mol-ecules into a chain parallel to the b axis. Futhermore, weak slipped π-π inter-actions [centroid-centroid distance = 3.819 (2) Å, inter-planar distance = 3.567 Å and offset angle [how is the offset angle defined?] = 21°] between the anilino ring and its symmetry-related counterpart may help to stabilize the packing.

摘要

在标题化合物C₁₉H₁₅N₃O₃中,苯胺基环和苯甲酰胺环与硝基取代的苯环的二面角分别为10.66 (16)°和50.39 (16)°。硝基相对于相连的苯环轻微扭曲11.49 (17)°。存在一个分子内N-H⋯O氢键形成一个S(6)环。在晶体中,弱的分子间N-H⋯O和C-H⋯O氢键将分子连接成平行于b轴的链。此外,苯胺基环与其对称相关的对应环之间的弱滑移π-π相互作用[质心-质心距离 = 3.819 (2) Å,平面间距离 = 3.567 Å,偏移角[偏移角如何定义?]= 21°]可能有助于稳定堆积。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a61/3011462/2438881a7955/e-66-o3286-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a61/3011462/b8a98b2088c7/e-66-o3286-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a61/3011462/2438881a7955/e-66-o3286-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a61/3011462/b8a98b2088c7/e-66-o3286-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2a61/3011462/2438881a7955/e-66-o3286-fig2.jpg

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本文引用的文献

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Methyl 4-anilino-3-nitro-benzoate.4-苯胺基-3-硝基苯甲酸甲酯。
Acta Crystallogr Sect E Struct Rep Online. 2009 May 23;65(Pt 6):o1381. doi: 10.1107/S1600536809018923.
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Ethyl 4-anilino-3-nitrobenzoate.4-苯胺基-3-硝基苯甲酸乙酯。
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Graph-set analysis of hydrogen-bond patterns in organic crystals.有机晶体中氢键模式的图形集分析。
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