Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 6 (June 2013)

organic compounds

kp2452 scheme

Acta Cryst. (2013). E69, o879-o880    [ doi:10.1107/S1600536813012646 ]

3[beta],6[beta]-Diacetoxy-5,9[alpha]-dihydroxy-5[alpha]-cholest-7-en-11-one acetic acid 0.04-solvate

V. Piccialli, G. Oliviero, N. Borbone, R. Centore and A. Tuzi

Abstract: The title compound, C31H48O7·0.04CH3COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z' = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent molecules do not reveal significant differences. In one molecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three molecules reveal different hydrogen-bonding patterns. Each of them is involved in an intramolecular S(6) hydrogen-bonding motif, involving hydroxy groups as donor and acceptor. In the crystal, two independent molecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R22(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent molecules.

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