3,17-Dioxoandrost-4-en-4-yl acetate

The title compound, C21H28O4, has a 4‐acetoxy substituent positioned on the steroid α face. The six‐membered ring A assumes a conformation intermediate between 1α,2β‐half chair and 1α‐sofa. A long Csp3—Csp3 bond is observed in ring B and reproduced in quantum‐mechanical ab initio calculations of the...

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Veröffentlicht in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2007-06, Vol.63 (6), p.o330-o331
Hauptverfasser: Andrade, L. C. R., Almeida, M. J. M. de, Paixão, J. A., Fernandes Roleira, F. M., Tavares da Silva, E. J.
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Sprache:eng
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Zusammenfassung:The title compound, C21H28O4, has a 4‐acetoxy substituent positioned on the steroid α face. The six‐membered ring A assumes a conformation intermediate between 1α,2β‐half chair and 1α‐sofa. A long Csp3—Csp3 bond is observed in ring B and reproduced in quantum‐mechanical ab initio calculations of the isolated molecule using a molecular‐orbital Hartree–Fock method. Cohesion of the crystal can be attributed to van der Waals interactions and weak C—H...O hydrogen bonds.
ISSN:0108-2701
1600-5759
DOI:10.1107/S0108270107015533