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3-乙酰基-1-(4-甲基苯基)硫脲

3-Acetyl-1-(4-methyl-phen-yl)thio-urea.

作者信息

Gowda B Thimme, Foro Sabine, Kumar Sharatha

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2128. doi: 10.1107/S1600536812026244. Epub 2012 Jun 16.

DOI:10.1107/S1600536812026244
PMID:22798804
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3393939/
Abstract

The asymmetric unit of the title compound, C(10)H(12)N(2)OS, contains two independent mol-ecules. In both mol-ecules, the conformations of the two N-H bonds are anti to each other. Furthermore, the conformations of the amide C=S bonds and the C=O bonds are anti to each other. The dihedral angles between the benzene ring and the side chain are 52.8 (1) and 68.0 (1)° in the two independent mol-ecules. An intra-molecular N-H⋯O hydrogen bond occurs in both independent mol-ecules. In the crystal, mol-ecules are linked into infinite chains along the a axis through a series of N-H⋯O and N-H⋯S hydrogen bonds.

摘要

标题化合物C(10)H(12)N(2)OS的不对称单元包含两个独立的分子。在这两个分子中,两个N-H键的构象彼此相反。此外,酰胺C=S键和C=O键的构象也彼此相反。在两个独立分子中,苯环与侧链之间的二面角分别为52.8 (1)°和68.0 (1)°。在两个独立分子中均存在分子内N-H⋯O氢键。在晶体中,分子通过一系列N-H⋯O和N-H⋯S氢键沿a轴连接成无限链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69b4/3393939/271e014f13c1/e-68-o2128-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69b4/3393939/fe08373f5ebe/e-68-o2128-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69b4/3393939/271e014f13c1/e-68-o2128-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69b4/3393939/fe08373f5ebe/e-68-o2128-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/69b4/3393939/271e014f13c1/e-68-o2128-fig2.jpg

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Acta Crystallogr D Biol Crystallogr. 2009 Feb;65(Pt 2):148-55. doi: 10.1107/S090744490804362X. Epub 2009 Jan 20.
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