Liu Ling-Ling, Chen Lu-Sheng, Ma Jian-Ping, Guo Dian-Shun
Department of Chemistry, Shandong Normal University, Jinan 250014, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 May 1;67(Pt 5):o1110-1. doi: 10.1107/S1600536811013043. Epub 2011 Apr 13.
In the title compound, C(30)H(26)Br(2)O(4)S(4), the thia-calix[4]arene unit adopts a pinched cone conformation, with one of the ether-substituted rings bent towards the calix cavity and the two phenolic rings bent outwards. The phenyl rings make dihedral angles of 27.12 (9), 36.71 (10), 75.04 (8), and 76.01 (7)° with the virtual plane defined by the four bridging S atoms. The two opposite ether-substituted rings are almost parallel to each other, with an inter-planar anagle of 2.99 (12)°, while the two phenolic rings are nearly perpendicular to each other, making a dihedral angle of 74.52 (11)° and a Br⋯Br distance of 13.17 (2) Å. Two intra-molecular O-H⋯O hydrogen bonds between the OH groups and the same ether O atom stabilize the cone conformation. In the crystal, two different chains of mol-ecules, one with alternating and the other with tail-to-tail orientations, are formed by inter-molecular offset-face-to-face π-π stacking inter-actions with distances of 3.606 (3) to 4.488 (4) Å between the centroids of the aromatic rings.
在标题化合物C(30)H(26)Br(2)O(4)S(4)中,硫杂杯[4]芳烃单元呈收缩锥构象,其中一个醚取代环向杯状空腔弯曲,两个酚环向外弯曲。苯环与由四个桥连S原子定义的虚拟平面的二面角分别为27.12 (9)、36.71 (10)、75.04 (8)和76.01 (7)°。两个相对的醚取代环几乎相互平行,面间夹角为2.99 (12)°,而两个酚环几乎相互垂直,二面角为74.52 (11)°,Br⋯Br距离为13.17 (2) Å。OH基团与同一个醚O原子之间的两个分子内O-H⋯O氢键稳定了锥构象。在晶体中,通过分子间错位面对面π-π堆积相互作用形成了两条不同的分子链,一条具有交替取向,另一条具有尾对尾取向,芳香环质心之间的距离为3.606 (3)至4.488 (4) Å。