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 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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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. |
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ISSN: | 0108-2701 1600-5759 |
DOI: | 10.1107/S0108270107015533 |