Choi Hong Dae, Seo Pil Ja, Son Byeng Wha, Lee Uk
Acta Crystallogr Sect E Struct Rep Online. 2008 Jun 7;64(Pt 7):o1190. doi: 10.1107/S1600536808015699.
The title compound, C(15)H(11)ClO(3)S, was prepared by the oxidation of 5-chloro-2-methyl-3-phenyl-sulfanyl-1-benzofuran with 3-chloro-peroxy-benzoic acid. There are two symmetry-independent mol-ecules in the asymmetric unit. The dihedral angles formed by the phenyl ring and the plane of the benzofuran system are 77.80 (8) and 78.34 (8)°. The crystal structure is stabilized by aromatic π-π stacking inter-actions between the furan ring and the benzene rings of neighbouring benzofuran fragments from two symmetry-independent mol-ecules; the centroid-centroid distances within the stacks are 3.689 (4), 3.702 (4), 3.825 (4) and 3.826 (4) Å. Additionally, the stacked mol-ecules exhibit inter- and intra-molecular C-H⋯O inter-actions.
标题化合物C(15)H(11)ClO(3)S是通过用3-氯过氧苯甲酸氧化5-氯-2-甲基-3-苯基硫烷基-1-苯并呋喃制备的。不对称单元中有两个对称独立的分子。苯环与苯并呋喃体系平面形成的二面角分别为77.80 (8)°和78.34 (8)°。晶体结构通过来自两个对称独立分子的相邻苯并呋喃片段的呋喃环与苯环之间的芳香π-π堆积相互作用得以稳定；堆积内的质心-质心距离为3.689 (4)、3.702 (4)、3.825 (4)和3.826 (4) Å。此外，堆积的分子还表现出分子间和分子内的C-H⋯O相互作用。
