6beta-Azido-7alpha-hydroxy-17-oxo-5alpha-androstan-3beta-yl acetate.
作者信息
Paixão J I F, Salvador J A R, Paixão J A, Beja A Matos, Silva M Ramos, Gonsalves A M d'A Rocha
机构信息
Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-535 Coimbra, Portugal.
出版信息
Acta Crystallogr C. 2004 Sep;60(Pt 9):o630-2. doi: 10.1107/S0108270104011989. Epub 2004 Aug 11.
In the title compound, C21H31N3O4, a potential inhibitor of aromatase, all rings are fused trans. Rings A, B and C have chair conformations which are slightly flattened. Ring D has a 14alpha-envelope conformation. The steroid nucleus has a small twist, as shown by the C19-C10...C13-C18 torsion angle of 6.6 (2) degrees. Ab initio calculations of the equilibrium geometry of the molecule reproduce this small twist, which appears to be due to the steric effect of the 6beta-azide substituent rather than to packing effects.
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