5-环己基-2-(2-氟苯基)-3-甲基亚磺酰基-1-苯并呋喃
5-Cyclo-hexyl-2-(2-fluoro-phen-yl)-3-methyl-sulfinyl-1-benzo-furan.
作者信息
Choi Hong Dae, Seo Pil Ja, Lee Uk
机构信息
Department of Chemistry, Dongeui University, San 24 Kaya-dong, Busanjin-gu, Busan 614-714, Republic of Korea.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2013 May 15;69(Pt 6):o887. doi: 10.1107/S1600536813012701. Print 2013 Jun 1.
In the title compound, C21H21FO2S, the cyclo-hexyl ring adopts a chair conformation. The 2-fluoro-benzene ring makes a dihedral angle of 38.68 (6)° with the mean plane [r.m.s. deviation = 0.018 (2) Å] of the benzo-furan fragment. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds into dimers, which are further packed into stacks along the c axis by C-H⋯O hydrogen bonds. In addition, the stacked mol-ecules exhibit S⋯O contacts [3.1733 (13) Å] involving the sulfinyl groups. The F atom is disordered over two positions, with site-occupancy factors of 0.961 (3) and 0.039 (3).
在标题化合物C₂₁H₂₁FO₂S中，环己基环呈椅式构象。2-氟苯环与苯并呋喃片段的平均平面[r.m.s.偏差 = 0.018(2) Å]形成38.68(6)°的二面角。在晶体中，分子通过成对的C-H⋯O氢键连接成二聚体，这些二聚体通过C-H⋯O氢键进一步沿c轴堆积成层。此外，堆积的分子表现出涉及亚磺酰基的S⋯O接触[3.1733(13) Å]。F原子在两个位置上无序，占位因子分别为0.961(3)和0.039(3)。
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