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

作者信息

Andrade L C R, Paixão J A, de Almeida M J M, Fernandes Roleira F M, Tavares da Silva E J

机构信息

CEMDRX, Department of Physics, University of Coimbra, Coimbra, Portugal.

出版信息

Acta Crystallogr C. 2007 Jun;63(Pt 6):o330-1. doi: 10.1107/S0108270107015533. Epub 2007 May 11.

Abstract

The title compound, C(21)H(28)O(4), has a 4-acetoxy substituent positioned on the steroid alpha face. The six-membered ring A assumes a conformation intermediate between 1alpha,2beta-half chair and 1alpha-sofa. A long Csp(3)-Csp(3) 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.

摘要

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