5,11,17,23-四-（1,1-二甲基乙基）-26,28-二羟基杯[4]芳烃-25,27-单硫杂冠-3
5,11,17,23-Tetra-kis(1,1-di-methyl-eth-yl)-26,28-di-hydroxy-calix[4]arene-25,27-mono-thia-crown-3.
作者信息
Xie De-Xun, An De-Lie
机构信息
Department of Chemistry, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, People's Republic of China.
出版信息
Acta Crystallogr Sect E Struct Rep Online. 2013 Apr 10;69(Pt 5):o690. doi: 10.1107/S1600536813008684. Print 2013 May 1.
The title calix[4]arene compound [systematic name: 3,9,15,34-tetra-tert-butyl-19,29-dioxa-24-thia-hexa-cyclo-[15.13.7.1(7,11).1(32,36).0(5,30).0(13,18)]nona-triaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodeca-ene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the mono-thia-crown-3 unit are nearly parallel [dihedral angle = 16.01 (18)°], whereas the other opposite arene rings are twisted to each other at an angle of 74.41 (17)°. Intra-molecular O-H⋯O hydrogen bonds help to stabilize the mol-ecular structure. In the crystal, a C-H⋯π inter-action occurs. One of the tert-butyl groups is disordered over two sets of sites with a site-occupancy ratio of 0.70:0.30.
杯[4]芳烃化合物[系统名称：3,9,15,34-四叔丁基-19,29-二氧杂-24-硫杂-六环-[15.13.7.1(7,11).1(32,36).0(5,30).0(13,18)]三十九-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-十二碳-烯-38,39-二醇]，C52H70O4S，呈现出锥形构象，由单硫杂冠-3单元桥连的相对芳烃环几乎平行[二面角 = 16.01 (18)°]，而其他相对的芳烃环则以74.41 (17)°的角度相互扭曲。分子内O-H⋯O氢键有助于稳定分子结构。在晶体中，存在C-H⋯π相互作用。其中一个叔丁基在两组位置上无序，占位比为0.70:0.30。
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