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N-(4-甲基-苄基)-3-硝基苯胺

N-(4-Methyl-benz-yl)-3-nitro-aniline.

作者信息

Daković Marijana, Portada Tomislav, Klačić Tin

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jun 1;68(Pt 6):o1967. doi: 10.1107/S1600536812024348. Epub 2012 May 31.

DOI:10.1107/S1600536812024348
PMID:22719713
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3379515/
Abstract

In the title compound, C(14)H(14)N(2)O(2), the angle between the mean plane of the N-methyl-3-nitro-aniline system (r.m.s. deviation = 0.0185 Å) and the p-tolyl unit is 89.79 (4)°. In the crystal, hydrogen-bonded chains running along [10-1] are generated by the linking of neighbouring mol-ecules via N-H⋯O and C-H⋯O hydrogen bonds involving the 3-nitro-aniline systems and forming R(2) (2)(8) motifs.

摘要

在标题化合物C₁₄H₁₄N₂O₂中,N-甲基-3-硝基苯胺体系的平均平面(均方根偏差 = 0.0185 Å)与对甲苯基单元之间的夹角为89.79 (4)°。在晶体中,沿着[10-1]方向的氢键链是由相邻分子通过涉及3-硝基苯胺体系的N-H⋯O和C-H⋯O氢键连接而成,并形成R₂²(8) motif。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db95/3379515/08cc6abfc975/e-68-o1967-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db95/3379515/899fd9aafa5b/e-68-o1967-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db95/3379515/08cc6abfc975/e-68-o1967-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db95/3379515/899fd9aafa5b/e-68-o1967-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db95/3379515/08cc6abfc975/e-68-o1967-fig2.jpg

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本文引用的文献

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Acta Crystallogr Sect E Struct Rep Online. 2011 Nov;67(Pt 11):o3013. doi: 10.1107/S1600536811042632. Epub 2011 Oct 22.
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N-Benzyl-aniline.N-苄基苯胺
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1195. doi: 10.1107/S1600536811014553. Epub 2011 Apr 22.
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Structure validation in chemical crystallography.化学晶体学中的结构验证
Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
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A short history of SHELX.SHELX简史。
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.