Crystal structure of an ep-oxy-sterol: 9α,11α-ep-oxy-5α-cholest-7-ene-3β,5,6α-triol 3,6-di-acetate

Acta Crystallogr E Crystallogr Commun. 2017 Oct 6;73(Pt 11):1603-1606. doi: 10.1107/S2056989017013391. eCollection 2017 Nov 1.

Abstract

The title compound, C31H48O6, is a polyoxygenated ep-oxy steroid obtained by a multi-step synthesis involving oxidation of 7-de-hydro-cholesterol. It crystallizes in the P212121 space group; however, the absolute structure of the molecule in the crystal could not be determined by resonant scattering. The configuration at the C5 and C6 positions is in both cases of the α-type, as is that of the C atoms of the ep-oxy ring. Mol-ecules in the crystal form chains parallel to the b axis by hydrogen bonding between O-H donors and carbonyl O-atom acceptors. Some atoms of the alkyl chain are disordered over two orientations, with a refined occupancy ratio of 0.511 (10):0.489 (10).

Keywords: crystal structure; hydrogen bond; steroids.