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http://bura.brunel.ac.uk/handle/2438/14926
Title: | Structure of Equilenin at 100 K: an estrone related steroid |
Authors: | MacNicol, DD |
Keywords: | crystal structure;Equilenin;Equilin;estrone;steroid;conformation;hydrogen bonding |
Issue Date: | 2017 |
Citation: | Acta Crystallographica Section E |
Abstract: | The structure of the estrone related steroid, Equilenin, C18H18O2 (systematic name 3-hydroxy-13-methyl-11,12,13,14,15,16-hexahydro-cyclopenta[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 carbon atoms of the A and B rings, are coplanar with an r.m.s. deviation from planarity of 0.0104 A. 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 oxygen and the methyl group are translated 0.78 A and 0.79 A, respectively, from the equivalent positions on 17β-estrone 3. In the crystal, molecules are linked by O—H・・・O hydrogen bonds forming 14 chains parallel to the c-axis direction. |
URI: | http://bura.brunel.ac.uk/handle/2438/14926 |
ISSN: | 1600-5368 |
Appears in Collections: | Dept of Health Sciences Research Papers |
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