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1-苯甲酰基-3,3-二丁基硫脲

1-Benzoyl-3,3-dibutyl-thio-urea.

作者信息

Gunasekaran N, Karvembu R, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 25;66(Pt 10):o2601. doi: 10.1107/S1600536810037177.

DOI:10.1107/S1600536810037177
PMID:21587578
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2983357/
Abstract

The title mol-ecule, C(16)H(24)N(2)OS, is twisted about the central N(H)-C bond with a C-N(H)-C-N torsion angle of -62.67 (15)°. The carbonyl group is twisted out of the plane of the benzene ring, forming a C-C-C=O torsion angle of -25.06 (17)°. In the crystal, mol-ecules related by centres of symmetry are linked by pairs of inter-molecular N-H⋯S hydrogen bonds, forming eight-membered {⋯HNCS}(2) synthons. These are further connected by weak via C-H⋯O contacts, forming a two-dimensional array in the bc plane.

摘要

标题分子C(16)H(24)N(2)OS围绕中心N(H)-C键扭转,C-N(H)-C-N扭转角为-62.67 (15)°。羰基扭转出苯环平面,形成C-C-C=O扭转角为-25.06 (17)°。在晶体中,通过对称中心相关的分子通过分子间N-H⋯S氢键对相连,形成八元{⋯HNCS}(2)合成子。这些通过弱的C-H⋯O接触进一步连接,在bc平面形成二维阵列。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/7625895ca388/e-66-o2601-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/cdd38b4c4e8c/e-66-o2601-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/ba7caee78def/e-66-o2601-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/7625895ca388/e-66-o2601-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/cdd38b4c4e8c/e-66-o2601-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/ba7caee78def/e-66-o2601-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cb7d/2983357/7625895ca388/e-66-o2601-fig3.jpg

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