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（E）-1-[1-（6-溴-2-氧代-2H-色烯-3-基）亚乙基]硫代氨基脲

(E)-1-[1-(6-Bromo-2-oxo-2H-chromen-3-yl)ethyl-idene]thio-semicarbazide.

作者信息

Arshad Afsheen, Osman Hasnah, Chan Kit Lam, Goh Jia Hao, Fun Hoong-Kun

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 May 29;66(Pt 6):o1491-2. doi: 10.1107/S1600536810019240.

DOI:10.1107/S1600536810019240
PMID:21579554
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2979475/
Abstract

The title compound, C(12)H(10)BrN(3)O(2)S, exists in an E configuration with respect to the C=N bond. The approximately planar 2H-chromene ring system [maximum deviation = 0.059 (1) Å] is inclined at a dihedral angle of 17.50 (5)° with respect to the mean plane through the thio-semicarbazide unit and an intra-molecular N-H⋯N hydrogen bond generates an S(5) ring. In the crystal structure, adjacent mol-ecules are linked by N-H⋯S hydrogen bonds, forming [010] chains built up from R(2) (2)(8) loops, such that each S atom accepts two such bonds. These chains are further inter-connected into sheets parallel to the ab plane via short Br⋯O inter-actions [3.0732 (13) Å] and a π-π aromatic stacking inter-action [3.7870 (8) Å] is also observed.

摘要

标题化合物C(12)H(10)BrN(3)O(2)S中，C=N键呈E构型。近似平面的2H-色烯环系[最大偏差 = 0.059 (1) Å]相对于通过硫代氨基脲单元的平均平面倾斜17.50 (5)°，分子内N-H⋯N氢键形成一个S(5)环。在晶体结构中，相邻分子通过N-H⋯S氢键相连，形成由R(2) (2)(8)环构成的[010]链，每个S原子接受两个这样的键。这些链通过短的Br⋯O相互作用[3.0732 (13) Å]进一步相互连接成平行于ab平面的片层，还观察到π-π芳香堆积相互作用[3.7870 (8) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/3d376006a284/e-66-o1491-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/5788b8b4a1ab/e-66-o1491-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/630f4c563dbc/e-66-o1491-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/3d376006a284/e-66-o1491-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/5788b8b4a1ab/e-66-o1491-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/630f4c563dbc/e-66-o1491-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e39/2979475/3d376006a284/e-66-o1491-fig3.jpg

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