Qi Yue, Qin Nan, Duan Hong-Quan
School of Pharmaceutical Sciences, Research Center of Basic Medical Scienses, Tianjin Medical University, Tianjin 300070, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o2065. doi: 10.1107/S1600536811027632. Epub 2011 Jul 16.
The title compound, C(29)H(37)NO(2), crystallized with two independent mol-ecules in an asymmetric unit in which the conformation of the cyclo-hexyl ring of the pregnene moiety bonded to the 3α-(1,3-dioxoisoindolin-2-yl)- ring system differs: in one mol-ecule it is in a chair conformation, while in the other it exhibits a half-chair conformation. The other six-membered rings in the pregnene moiety are in chair conformations and the five-membered rings are in envelope forms in both mol-ecules. In both mol-ecules, the 3α-(1,3-dioxoisoindolin-2-yl)- ring systems are individually approximately planar, with r.m.s. devtaions 0.0148 and 0.0264 Å. The structure is consolidated by inter-molecular C-H⋯O hydrogen-bonding inter-actions involving the carbonyl O atoms and methyl, methyl-ene and methyl-idyne groups, resulting in a two-dimensional structure.
标题化合物C(29)H(37)NO(2)在不对称单元中结晶出两个独立分子,其中与3α-(1,3-二氧代异吲哚啉-2-基)环系统相连的孕甾烯部分的环己基环构象不同:在一个分子中它呈椅式构象,而在另一个分子中它呈现半椅式构象。孕甾烯部分的其他六元环呈椅式构象,五元环在两个分子中均呈信封式构象。在两个分子中,3α-(1,3-二氧代异吲哚啉-2-基)环系统各自近似平面,均方根偏差分别为0.0148 Å和0.0264 Å。该结构通过涉及羰基O原子以及甲基、亚甲基和次甲基基团的分子间C-H⋯O氢键相互作用得以巩固,形成二维结构。