Valkonen Arto, Koivukorpi Juha, Lahtinen Manu, Kolehmainen Erkki
University of Jyväskylä, Department of Chemistry, PO Box 35, FIN-40014 Jyväskylä, Finland.
Acta Crystallogr Sect E Struct Rep Online. 2009 Feb 28;65(Pt 3):o650. doi: 10.1107/S1600536809006862.
The title compound, C(27)H(47)NO(3), is a (3-hydroxy-prop-yl)amide derivative of naturally occurring enanti-opure lithocholic acid (3α-hydr-oxy-5β-cholan-24-oic acid). The mol-ecule contains four fused rings: three six-membered rings in chair conformations and one five-membered ring in a half-chair form. The two terminal six-membered rings are cis-fused, while other rings are trans-fused. The structure contains an intra-molecular O-H⋯O hydrogen bond and a similar hydrogen-bond framework to the corresponding deoxy-cholic and chenodeoxy-cholic acid derivatives. Inter-molecular O-H⋯O and N-H⋯O inter-actions are also present in the crystal. This compound seems to have at least two polymorphic forms from a comparison of the X-ray powder pattern simulated from the present structure of the title compound and that previously obtained for the powder sample.
标题化合物C(27)H(47)NO(3)是天然对映体纯石胆酸（3α-羟基-5β-胆烷-24-酸）的(3-羟基丙基)酰胺衍生物。该分子包含四个稠合环：三个呈椅式构象的六元环和一个呈半椅式的五元环。两个末端六元环是顺式稠合的，而其他环是反式稠合的。该结构包含一个分子内O-H⋯O氢键以及与相应脱氧胆酸和鹅去氧胆酸衍生物相似的氢键框架。晶体中还存在分子间O-H⋯O和N-H⋯O相互作用。通过比较由标题化合物当前结构模拟的X射线粉末图谱与先前获得的粉末样品的图谱，该化合物似乎至少有两种多晶型形式。
