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3-苯甲酰基-1,1-二苄基硫脲

3-Benzoyl-1,1-dibenzyl-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 18;66(Pt 10):o2572-3. doi: 10.1107/S1600536810036226.

Abstract

Two independent thio-urea mol-ecules comprise the asymmetric unit of the title compound, C(22)H(20)N(2)OS. The central N-C(=S)N(H)C(=O) atoms in each mol-ecule are virtually superimposable and each is twisted [C-N-C-S torsion angles = 121.3 (3) and -62.3 (4)°]. The mol-ecules differ only in terms of the relative orientations of the benzyl benzene rings [major difference between the C-N-C-C torsion angles of -146.6 (3) and -132.9 (3)°]. The presence of N-H⋯S hydrogen bonding leads to the formation of supra-molecular chains along the a axis. These are consolidated in the crystal packing by C-H⋯O inter-actions. The crystal was found to be a combined non-merohedral and racemic twin (twin law 00/00/001), with the fractional contribution of the minor components being approximately 9 and 28%.

摘要

两个独立的硫脲分子构成了标题化合物C(22)H(20)N(2)OS的不对称单元。每个分子中的中心N-C(=S)N(H)C(=O)原子几乎完全重叠,且每个都呈扭曲状[C-N-C-S扭转角分别为121.3 (3)°和-62.3 (4)°]。分子之间的差异仅在于苄基苯环的相对取向[C-N-C-C扭转角之间的主要差异为-146.6 (3)°和-132.9 (3)°]。N-H⋯S氢键的存在导致沿a轴形成超分子链。这些链在晶体堆积中通过C-H⋯O相互作用得以巩固。该晶体被发现是一个非镜像和外消旋孪晶的组合(孪晶法则00/00/001),次要组分的分数贡献约为9%和28%。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b24f/2983284/40423e4cfa90/e-66-o2572-fig1.jpg

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