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

…, MJM de Almeida, FM Fernandes Roleira…

文献索引：Andrade; Paixao; De Almeida; Fernandes Roleira; Tavares Da Silva Acta Crystallographica Section C: Crystal Structure Communications, 2007 , vol. 63, # 6 p. o330-o331

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摘要

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 ...