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(2Z)-2-{[N-(2-甲酰基苯基)-4-甲基苯磺酰胺基]甲基}-3-(4-甲基苯基)丙-2-烯腈

(2Z)-2-{[N-(2-Formyl-phen-yl)-4-methyl-benzene-sulfonamido]-meth-yl}-3-(4-methyl-phen-yl)prop-2-ene-nitrile.

作者信息

Kannan D, Bakthadoss M, Madhanraj R, Murugavel S

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1084. doi: 10.1107/S1600536812010628. Epub 2012 Mar 17.

DOI:10.1107/S1600536812010628
PMID:22589948
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3344039/
Abstract

In the title compound, C(25)H(22)N(2)O(3)S, the sulfonyl-bound benzene ring forms dihedral angles of 36.8 (2) and 81.4 (2)°, respectively, with the formyl-benzene and methyl-benzene rings. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond, which generates an S(5) ring motif. The crystal packing is stabilized by C-H⋯O hydrogen bonds, which generate C(11) chains along the b axis. The crystal packing is further stabilized by π-π inter-actions [centroid-centroid distance = 3.927 (2) Å].

摘要

在标题化合物C₂₅H₂₂N₂O₃S中,磺酰基连接的苯环与甲酰基苯环和甲基苯环分别形成36.8 (2)°和81.4 (2)°的二面角。分子构象通过分子内C—H⋯O氢键得以稳定,该氢键形成了一个S(5)环模式。晶体堆积通过C—H⋯O氢键得以稳定,这些氢键沿b轴形成C(11)链。晶体堆积还通过π-π相互作用[质心-质心距离 = 3.927 (2) Å]进一步稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/e44f362fb995/e-68-o1084-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/633096522100/e-68-o1084-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/f13ba55751d2/e-68-o1084-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/e44f362fb995/e-68-o1084-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/633096522100/e-68-o1084-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/f13ba55751d2/e-68-o1084-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d6e9/3344039/e44f362fb995/e-68-o1084-fig3.jpg

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本文引用的文献

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Acta Crystallogr Sect E Struct Rep Online. 2012 Jan;68(Pt 1):o56-7. doi: 10.1107/S160053681105241X. Epub 2011 Dec 14.
2
N-Benzyl-N-(2-meth-oxy-phen-yl)benzene-sulfonamide.
Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 30;66(Pt 11):o2980. doi: 10.1107/S1600536810043369.
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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.