17-Oxo-5α-androst-6-en-3β-yl acetate

• Published in: Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2004-01, Vol.60 (1), p.o72-o74
• Main Authors: Paixão, J. I. F., Salvador, J. A. R., Paixão, J. A., Matos Beja, A., Ramos Silva, M., Rocha Gonsalves, A. M. d'A.
• Format: Article
• Language: English
• Subjects: Condensed matter: structure, mechanical and thermal properties; Crystalline state (including molecular motions in solids); Exact sciences and technology; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Theory of crystal structure, crystal symmetry; calculations and modeling
• ISSN: 0108-2701; 1600-5759
• DOI: 10.1107/S0108270103026933

In the title compound, C21H30O3, a potential inhibitor of aromatase, all rings are fused trans. Rings A and C have chair conformations which are slightly flattened, whereas the conformation of ring B is close to a half‐chair. Ring D has a 14α‐envelope conformation. The steroid nucleus has a small twist, as shown by the C19—C10⋯C13—C18 (steroid numbering) torsion angle of −6.9 (3)°. Ab initio calculations of the equilibrium geometry of the mol­ecule reproduce this small twist, which appears to be due to the conformation of ring B rather than to packing effects.