17-Oxo-5alpha-androstane-3alpha,4beta-diyl diacetate and 17-oxo-5beta-androstane-3alpha,4beta-diyl diacetate

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-...

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Bibliographic Details
Published in:	Acta crystallographica. Section C, Crystal structure communications Vol. 61; no. Pt 3; pp. o131 - o133
Main Authors:	Andrade, L C R, Paixão, J A, de Almeida, M J M, Fernandes Roleira, F M, Tavares da Silva, E J
Format:	Journal Article
Language:	English
Published:	United States 01-03-2005
Subjects:	Acetates - chemistry Androstanes - chemistry Aromatase Inhibitors - chemistry Crystallography, X-Ray Magnetic Resonance Spectroscopy Molecular Structure
Online Access:	Get full text
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Summary:	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.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0108-2701