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3-环己基亚磺酰基-5-碘-2-甲基-1-苯并呋喃

3-Cyclo-hexyl-sulfinyl-5-iodo-2-methyl-1-benzofuran.

作者信息

Choi Hong Dae, Seo Pil Ja, Son Byeng Wha, Lee Uk

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o1026. doi: 10.1107/S160053681101124X. Epub 2011 Mar 31.

DOI:10.1107/S160053681101124X
PMID:21754042
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC3099997/
Abstract

There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(15)H(17)ClO(2)S, in each of which the cyclo-hexyl ring adopts a chair conformation. The benzofuran units in each mol-ecule are essentially planar, with mean deviations from a least-squares plane defined by the nine constituent ring atoms of 0.006 (2) Å for A and 0.011 (2) Å for B. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯π inter-actions and by two I⋯O contacts [I⋯O = 3.079 (2) and 3.017 (2) Å].

摘要

在标题化合物C(15)H(17)ClO(2)S的不对称单元中有两个独立的分子A和B，每个分子中的环己基环均呈椅式构象。每个分子中的苯并呋喃单元基本为平面结构，由九个组成环原子定义的最小二乘平面的平均偏差，A为0.006 (2) Å，B为0.011 (2) Å。在晶体中，分子通过弱的分子间C-H⋯O和C-H⋯π相互作用以及两个I⋯O接触[I⋯O = 3.079 (2) 和3.017 (2) Å]相连。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5e/3099997/53064ba84cf2/e-67-o1026-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5e/3099997/0a06326d921a/e-67-o1026-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5e/3099997/53064ba84cf2/e-67-o1026-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5e/3099997/0a06326d921a/e-67-o1026-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/9b5e/3099997/53064ba84cf2/e-67-o1026-fig2.jpg

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