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1-环己基-3-{(E)-[1-(吡啶-2-基)亚乙基]氨基}-硫脲

1-Cyclo-hexyl-3-{(E)-[1-(pyridin-2-yl)ethyl-idene]amino}-thio-urea.

作者信息

Salam Md Abdus, Affan Md Abu, Ahmad Fasihuddin B, Ng Seik Weng, Tiekink Edward R T

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o955. doi: 10.1107/S1600536811009317. Epub 2011 Mar 23.

Abstract

In the title thio-urea derivative, C(14)H(20)N(4)S, the non-ring non-H atoms are approximately planar, with an r.m.s. deviation of 0.0720 Å. The pyridine ring is twisted out of this plane and makes a dihedral angle of 16.85 (13)° with it. The mean plane passing through the cyclo-hexyl ring is almost normal to the central plane [dihedral angle = 69.23 (8)°]. An intra-molecular N-H⋯N(imine) hydrogen bond occurs. Centrosymmetric dimers are formed in the crystal structure via pairs of N-H⋯S hydrogen bonds, and these are connected into a supra-molecular chain along the a axis via C-H⋯π(pyrid-yl) inter-actions.

摘要

在标题硫脲衍生物C(14)H(20)N(4)S中,非环非氢原子近似呈平面状,均方根偏差为0.0720 Å。吡啶环扭转出该平面,与之形成的二面角为16.85 (13)°。通过环己基环的平均平面几乎垂直于中心平面[二面角 = 69.23 (8)°]。分子内存在N-H⋯N(亚胺)氢键。在晶体结构中,通过N-H⋯S氢键对形成中心对称二聚体,并且这些二聚体通过C-H⋯π(吡啶基)相互作用沿a轴连接成超分子链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a77/3099887/afdf19e1ceab/e-67-0o955-fig1.jpg

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