Yusufzai Samina Khan, Osman Hasnah, Abdul Rahim Aisyah Saad, Arshad Suhana, Razak Ibrahim Abdul
Acta Crystallogr Sect E Struct Rep Online. 2012 Apr 1;68(Pt 4):o1056-7. doi: 10.1107/S1600536812009336. Epub 2012 Mar 14.
The asymmetric unit of the title compound, C(30)H(48)ClN(3)O, contains two mol-ecules, A and B. In both mol-ecules, the three cyclo-hexane rings in the steroid fused ring systems adopt chair conformations, while the cyclo-pentane rings adopt envelope and twist conformations in mol-ecules A and B, respectively. In mol-ecule B, the cyano group is disordered over two orientations with refined site-occupancies of 0.593 (8) and 0.407 (8). An intra-molecular C-H⋯N inter-action forms an S(10) ring in both mol-ecules. In the crystal, mol-ecules are linked by N-H⋯O, C-H⋯O and C-H⋯N inter-actions, resulting is chains propagating along the a-axis direction.
标题化合物C(30)H(48)ClN(3)O的不对称单元包含两个分子,A和B。在这两个分子中,甾体稠环体系中的三个环己烷环均呈椅式构象,而环戊烷环在分子A和B中分别呈信封式和扭船式构象。在分子B中,氰基在两个取向上无序,精修的位点占有率分别为0.593 (8)和0.407 (8)。分子内的C-H⋯N相互作用在两个分子中均形成一个S(10)环。在晶体中,分子通过N-H⋯O、C-H⋯O和C-H⋯N相互作用相连,形成沿a轴方向延伸的链。