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7-溴-2-苯基-1-(苯基亚磺酰基)萘并[2,1-b]呋喃苯半溶剂化物

7-Bromo-2-phenyl-1-(phenyl-sulfin-yl)naphtho[2,1-b]furan benzene hemisolvate.

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 Jul 11;65(Pt 8):o1812. doi: 10.1107/S1600536809025860.

DOI:10.1107/S1600536809025860
PMID:21583515
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2977353/
Abstract

The title compound, C(24)H(15)BrO(2)S·0.5C(6)H(6), crystallizes as a benzene hemisolvate. The O atom and the phenyl group of the phenyl-sulfinyl substituent lie on opposite sides of the plane of the naphthofuran fragment, and the phenyl ring is almost perpendicular to the plane of the naphthofuran fragment [83.78 (8)°] and is tilted slightly towards it. The 2-phenyl ring is rotated out of the naphthofuran plane by a dihedral angle of 25.2 (1)°. The crystal structure is stabilized by aromatic π-π inter-actions between the central benzene ring and the furan ring of the neighbouring naphthofuran systems [centroid-centroid distance = 3.611 (3) Å], and by inter-molecular C-H⋯π inter-actions between the benzene H atom of the phenyl-sulfinyl substituent and the 2-phenyl ring of an adjacent mol-ecule. In addition, the crystal structure exhibits a weak non-classical inter-molecular C-H⋯O hydrogen bond.

摘要

标题化合物C(24)H(15)BrO(2)S·0.5C(6)H(6)以苯半溶剂化物形式结晶。苯基亚磺酰基取代基的O原子和苯基位于萘并呋喃片段平面的两侧,苯环几乎垂直于萘并呋喃片段平面[83.78 (8)°]且略微向其倾斜。2-苯基环与萘并呋喃平面的二面角为25.2 (1)°。晶体结构通过中心苯环与相邻萘并呋喃体系的呋喃环之间的芳香π-π相互作用[质心-质心距离 = 3.611 (3) Å]以及苯基亚磺酰基取代基的苯H原子与相邻分子的2-苯基环之间的分子间C-H⋯π相互作用得以稳定。此外,晶体结构还呈现出一种弱的非经典分子间C-H⋯O氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d11/2977353/4599beecdb2b/e-65-o1812-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d11/2977353/7224b2704ba1/e-65-o1812-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d11/2977353/4599beecdb2b/e-65-o1812-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d11/2977353/7224b2704ba1/e-65-o1812-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1d11/2977353/4599beecdb2b/e-65-o1812-fig2.jpg

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本文引用的文献

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2
A short history of SHELX.SHELX简史。
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