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2,5-二甲基-3-(3-甲基-苯基-磺酰基)-1-苯并呋喃的晶体结构

Crystal structure of 2,5-dimethyl-3-(3-methyl-phenyl-sulfon-yl)-1-benzo-furan.

作者信息

Choi Hong Dae, Lee Uk

机构信息

Department of Chemistry, Dongeui University, San 24 Kaya-dong, Busanjin-gu, Busan 614-714, Republic of Korea.

Department of Chemistry, Pukyong National University, 599-1 Daeyeon 3-dong, Nam-gu, Busan 608-737, Republic of Korea.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Aug 30;70(Pt 9):o1073-4. doi: 10.1107/S1600536814019369. eCollection 2014 Sep 1.

DOI:10.1107/S1600536814019369
PMID:25309232
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4186096/
Abstract

In the title compound, C17H16O3S, the dihedral angle between the plane of the benzo-furan ring system [r.m.s. deviation = 0.010 (1) Å] and that of the 3-methyl-phenyl ring is 79.09 (5)°. Intra-molecular C-H⋯O hydrogen bonds are observed. In the crystal, mol-ecules are connected into a chain along the c-axis direction by two different pairs of inversion-generated inter-actions: C-H⋯π hydrogen bonds between the methyl groups and the benzene rings of the 3-methyl-phenyl fragments and π-π inter-actions between the benzene and furan rings of neighbouring mol-ecules [centroid-centroid distance = 3.673 (2) Å].

摘要

在标题化合物C₁₇H₁₆O₃S中，苯并呋喃环系平面[r.m.s.偏差 = 0.010 (1) Å]与3-甲基苯基环平面之间的二面角为79.09 (5)°。观察到分子内C—H⋯O氢键。在晶体中，分子通过两对不同的由反演产生的相互作用沿c轴方向连接成链：甲基与3-甲基苯基片段的苯环之间的C—H⋯π氢键以及相邻分子的苯环与呋喃环之间的π-π相互作用[质心-质心距离 = 3.673 (2) Å]。

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