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2-(5-溴-3-甲基亚磺酰基-1-苯并呋喃-2-基)乙酸丁酯

Butyl 2-(5-bromo-3-methyl-sulfinyl-1-benzofuran-2-yl)acetate.

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. 2009 Jan 8;65(Pt 2):o265. doi: 10.1107/S1600536808043985.

Abstract

In the title compound, C(15)H(17)BrO(4)S, the methyl-sulfinyl O atom and the methyl substituents lie on opposite sides of the plane through the benzofuran fragment. The crystal structure is stabilized by π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.698 (4) Å], and by C-H⋯π inter-actions between a methyl-ene H atom of the butyl group and the benzene ring of the benzofuran system. Additionally, the crystal structure exhibits weak inter-molecular C-H⋯O contacts. The butyl group is disordered over two positions, with site-occupancy factors, from refinement, of 0.720 (8) and 0.280 (8).

摘要

在标题化合物C₁₅H₁₇BrO₄S中,甲亚砜基O原子和甲基取代基位于通过苯并呋喃片段的平面的相对两侧。晶体结构通过相邻分子的苯环之间的π-π相互作用[质心-质心距离 = 3.698(4) Å]以及丁基的亚甲基H原子与苯并呋喃体系的苯环之间的C-H⋯π相互作用得以稳定。此外,晶体结构还表现出弱的分子间C-H⋯O接触。丁基在两个位置上无序,经精修后的占位因子分别为0.720(8)和0.280(8)。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f28d/2968244/213a919f7250/e-65-0o265-fig1.jpg

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