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5-氟-2-(4-碘苯基)-3-甲基亚磺酰基-1-苯并呋喃

5-Fluoro-2-(4-iodo-phen-yl)-3-methyl-sulfinyl-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. 2009 Aug 8;65(Pt 9):o2115. doi: 10.1107/S1600536809030992.

Abstract

In the title compound, C(15)H(10)FIO(2)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane through the benzofuran fragment. The 4-iodo-phenyl ring is rotated out of the benzofuran plane by a dihedral angle of 39.4 (1)°. The crystal structure is stabilized by an inter-molecular C-H⋯O hydrogen bond and an I⋯O halogen bond [3.055 (2) Å]. The crystal structure also exhibits an inter-molecular C-H⋯π inter-action between the methyl H atom and the 4-iodo-phenyl ring of an adjacent benzofuran mol-ecule, and aromatic π-π inter-actions between the benzene rings of neighbouring benzofuran systems [centroid-centroid distance = 3.558 (3) Å].

摘要

在标题化合物C₁₅H₁₀FIO₂S中,甲基亚砜取代基的O原子和甲基位于通过苯并呋喃片段的平面的相对两侧。4-碘苯基环与苯并呋喃平面的二面角为39.4 (1)°。晶体结构通过分子间C-H⋯O氢键和I⋯O卤键[3.055 (2) Å]得以稳定。晶体结构还表现出甲基H原子与相邻苯并呋喃分子的4-碘苯基环之间的分子间C-H⋯π相互作用,以及相邻苯并呋喃体系的苯环之间的芳香π-π相互作用[质心-质心距离 = 3.558 (3) Å]。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8a07/2970055/82c8c3e19eae/e-65-o2115-fig1.jpg

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