2,5-二甲基-3-(2-甲基-苯基-磺酰基)-1-苯并呋喃的晶体结构
Crystal structure of 2,5-dimethyl-3-(2-methyl-phenyl-sulfon-yl)-1-benzo-furan.
作者信息
Choi Hong Dae, Lee Uk
机构信息
Department of Chemistry, Dongeui University, San 24 Kaya-dong, Busanjin-gu, Busan 614-714, Republic of Korea.
Department of Chemistry, Pukyong National University, 599-1 Daeyeon 3-dong, Nam-gu, Busan 608-737, Republic of Korea.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2014 Oct 24;70(Pt 11):o1181-2. doi: 10.1107/S1600536814022788. eCollection 2014 Nov 1.
The title compound, C17H16O3S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the benzo-furan ring system [r.m.s. deviation of 0.013 (1) for A and 0.009 (1) Å for B] and the 2-methyl-phenyl ring is 83.88 (5) for A and 86.94 (5)° for B. In the crystal, the B mol-ecules are linked into a chain along the b-axis direction by C-H⋯O hydrogen bonds. The A mol-ecules are connected on either side of this chain by further C-H⋯O hydrogen bonds. These chains are linked via C-H⋯π inter-actions, forming sheets parallel to (100). There are also very weak π-π inter-actions present [centroid-centroid distance = 3.925 (11) Å] involvingthe 2-methyl-phenyl rings of neighbouring A and B mol-ecules.
标题化合物C₁₇H₁₆O₃S在不对称单元中以两个独立分子（A和B）结晶。苯并呋喃环系（A的均方根偏差为0.013 (1) Å，B的为0.009 (1) Å）与2-甲基苯环之间的二面角，A为83.88 (5)°，B为86.94 (5)°。在晶体中，B分子通过C—H⋯O氢键沿b轴方向连接成链。A分子通过另外的C—H⋯O氢键在该链的两侧相连。这些链通过C—H⋯π相互作用相连，形成平行于(100)的片层。还存在涉及相邻A和B分子的2-甲基苯环的非常弱的π-π相互作用[质心-质心距离 = 3.925 (11) Å]。
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