Structure of Equilenin at 100 K: an estrone-related steroid

Acta Crystallographica Section E: Crystallographic Communications

MacNicol, D.D.¹  Frampton, C.S.² 

[1] Department of Chemistry, University of Glasgow, Glasgow G12 8QQ, Scotland;Wolfson Centre for Materials Processing, Brunel University London, Kingston Lane, Uxbridge UB8 3PH, England

关键词: CRYSTAL STRUCTURE;    EQUILENIN;    EQUILIN;    ESTRONE;    STEROID;    CONFORMATION;    HYDROGEN BONDING;   

DOI  :  10.1107/S2056989017010532

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The structure of the estrone-related steroid, Equilenin, C18H18O2 (systematic name 3-hy­droxy-13-methyl-11,12,13,14,15,16-hexa­hydro­cyclo­penta­[a]phen­anthren-17-one), has been determined at 100 K. The crystals are ortho­rhom­bic, P212121, and the absolute structure of the mol­ecule in the crystal has been determined by resonant scattering [Flack parameter = −0.05 (4)]. The C atoms of the A and B rings are almost coplanar, with an r.m.s. deviation from planarity of 0.0104 Å. The C ring has a sofa conformation, while the D ring has an envelope conformation with the methine C atom as the flap. The keto O atom and the methyl group are translated 0.78 and 0.79 Å, respectively, from the equivalent positions on 17β-estrone. In the crystal, mol­ecules are linked by O—H⋯O hydrogen bonds, forming chains parallel to the c-axis direction.

【 授权许可】

CC BY