Choi Hong Dae, Seo Pil Ja, Son Byeng Wha, Lee Uk
Acta Crystallogr Sect E Struct Rep Online. 2009 Apr 10;65(Pt 5):o1025. doi: 10.1107/S1600536809012847.
In the title compound, C(13)H(12)BrClO(4)S, the O atom and the methyl group of the methyl-sulfinyl substituent lie on opposite sides of the plane of the benzofuran fragment. There is a mean deviation of 0.016 (4) Å from the least-squares plane defined by the nine constituent benzofuran atoms. The crystal structure is stabilized by aromatic π-π inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.689 (7) Å]and by a weak C-H⋯π interaction between an H atom of the methylene group bonded to the carboxylate O atom and the benzene ring of an adjacent molecule. In addition, the crystal structure exhibits weak non-classical inter-molecular C-H⋯O hydrogen bonds. The chloro-ethyl group is disordered over two positions, with refined site-occupancy factors of 0.767 (6) and 0.233 (6).
在标题化合物C₁₃H₁₂BrClO₄S中，甲基亚砜取代基的O原子和甲基位于苯并呋喃片段平面的相对两侧。九个组成苯并呋喃原子所定义的最小二乘平面的平均偏差为0.016 (4) Å。晶体结构通过相邻分子苯环之间的芳香π-π相互作用[质心-质心距离 = 3.689 (7) Å]以及与羧酸盐O原子相连的亚甲基的一个H原子与相邻分子的苯环之间的弱C-H⋯π相互作用得以稳定。此外，晶体结构还表现出弱的非经典分子间C-H⋯O氢键。氯乙基在两个位置上无序排列，精修的位点占有率因子分别为0.767 (6) 和0.233 (6)。
