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2-(N-环己基氨基甲酰基)苯磺酰胺

2-(N-Cyclo-hexyl-carbamo-yl)benzene-sulfonamide.

作者信息

Siddiqui Waseeq Ahmad, Ashraf Adnan, Siddiqui Hamid Latif, Akram Muhammad, Parvez Masood

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Feb 1;68(Pt 2):o370. doi: 10.1107/S1600536812000633. Epub 2012 Jan 14.

DOI:10.1107/S1600536812000633
PMID:22346994
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3275049/
Abstract

The asymmetric unit of the title compound, C(13)H(18)N(2)O(3)S, contains two mol-ecules with similar conformations. In both mol-ecules, the cyclo-hexyl rings adopt chair conformations, with the attached N atom in an equatorial orientation and an intra-molecular N-H⋯O hydrogen bond generates an S(7) ring. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules and a C-H⋯O hydrogen bond is also observed. The crystal studied was a racemic twin.

摘要

标题化合物C(13)H(18)N(2)O(3)S的不对称单元包含两个构象相似的分子。在这两个分子中,环己基环呈椅式构象,连接的N原子处于平伏位置,分子内的N-H⋯O氢键形成一个S(7)环。在晶体中,N-H⋯O氢键连接分子,还观察到一个C-H⋯O氢键。所研究的晶体是一个外消旋孪晶。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/a5d062efecf9/e-68-0o370-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/0c9322c0a66f/e-68-0o370-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/101528186dd5/e-68-0o370-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/a5d062efecf9/e-68-0o370-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/0c9322c0a66f/e-68-0o370-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/101528186dd5/e-68-0o370-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2420/3275049/a5d062efecf9/e-68-0o370-fig3.jpg

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本文引用的文献

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Eur J Med Chem. 2010 Feb;45(2):698-704. doi: 10.1016/j.ejmech.2009.11.016. Epub 2009 Nov 11.
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2-[N-(2,3-Dimethylphenyl)carbamoyl]benzenesulfonamide and the 3,4- and 2,6-dimethylphenyl analogues.2-[N-(2,3-二甲基苯基)氨基甲酰基]苯磺酰胺及其3,4-和2,6-二甲基苯基类似物。
Acta Crystallogr C. 2008 Jul;64(Pt 7):o367-71. doi: 10.1107/S0108270108016314. Epub 2008 Jun 7.
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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.
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Molecular structure and conformations of benzenesulfonamide: gas electron diffraction and quantum chemical calculations.苯磺酰胺的分子结构与构象:气体电子衍射和量子化学计算
J Org Chem. 2006 Apr 14;71(8):2952-6. doi: 10.1021/jo0524270.