17-Oxo-5alpha-androstane-3alpha,4beta-diyl diacetate and 17-oxo-5beta-androstane-3alpha,4beta-diyl diacetate.
Acta Crystallogr C
; 61(Pt 3): o131-3, 2005 Mar.
Article
em En
| MEDLINE
| ID: mdl-15750235
ABSTRACT
The title compounds, both C23H34O5, are the 5alpha and 5beta configurations of two diacetate epimers. The 5beta-diacetate crystallizes in an hexagonal structure, unusual for steroid molecules. The unit cell has an accessible solvent volume of 358 A(3), responsible for clathrate behaviour. The 5beta-epimer also features some shorter than average bond lengths in the 3alpha,4beta-acetoxy groups. The conformations of the molecules of both epimers are compared with those obtained through ab initio quantum chemistry calculations. Cohesion of the crystals can be attributed to van der Waals and weak molecular C-H...O interactions.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Inibidores da Aromatase
/
Androstanos
/
Acetatos
Idioma:
En
Revista:
Acta Crystallogr C
Ano de publicação:
2005
Tipo de documento:
Article