Safariari Agus, Supriadin Asep, Supratman Unang, Awang Khalijah, Ng Seik Weng
Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2712-3. doi: 10.1107/S1600536812034976. Epub 2012 Aug 15.
In the title compound {systematic name: (1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S)-2-hy-droxy-6-methyl-hept-5-en-2-yl]-2,6,6,10,11-penta-methyl-tetra-cyclo-[8.7.0.0(2,7).0(11,15)]hepta-decan-5-ol monohydrate}, C(30)H(52)O(2)·H(2)O, the three fused cyclo-hexane rings adopt chair conformations and the hy-droxy substituent of one of these occupies an axial position. The fused cyclo-pentane ring adopts an envelope conformation (with the flap atom being the C atom bearing the methyl group) and the 3-methyl-but-2-enyl portion of its substituent is disordered over three sets of sites in a 0.413 (7):0.250 (7):0.337 (7) ratio. The O atoms of both water mol-ecules occupy special positions of 2 site symmetry. In the crystal, O(s)-H⋯O(w) and O(w)-H⋯O(s) (s = steroid and w = water) hydrogen bonds link hy-droxy groups and water mol-ecules, forming a three-dimensional network. The crystal studied was found to be a non-merohedral twin with a 0.518 (1):0.482 (1) component ratio.
在标题化合物{系统名称：(1R,2R,5R,7R,10R,11R,14S,15R)-14-[(2S)-2-羟基-6-甲基-庚-5-烯-2-基]-2,6,6,10,11-五甲基-四环-[8.7.0.0(2,7).0(11,15)]十七烷-5-醇一水合物}，C(30)H(52)O(2)·H(2)O中，三个稠合的环己烷环呈椅式构象，其中一个的羟基取代基占据轴向位置。稠合的环戊烷环呈信封式构象（瓣原子为带有甲基的C原子），其取代基的3-甲基-丁-2-烯基部分在三组位置上无序，比例为0.413 (7):0.250 (7):0.337 (7)。两个水分子的O原子占据2次对称的特殊位置。在晶体中，O(s)-H⋯O(w)和O(w)-H⋯O(s)（s = 甾体，w = 水）氢键连接羟基和水分子，形成三维网络。所研究的晶体被发现是一个非镜像孪晶，组分比例为0.518 (1):0.482 (1)。
