Andrade L C R, Paixão J A, de Almeida M J M, Fernandes Roleira F M, Tavares da Silva E J
CEMDRX, Department of Physics, University of Coimbra, Coimbra, Portugal.
Acta Crystallogr C. 2007 Jun;63(Pt 6):o330-1. doi: 10.1107/S0108270107015533. Epub 2007 May 11.
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.