Crystal Structure and Synthesis of 3<i>β</i>-(<i>p</i>-Iodobenzoyloxy)-16<i>α</i>,17<i>α</i>-Epoxypregn-4-En-6,20-Dione

Abstract

How to cite this paper: Chávez-Riveros, A., Cabeza, M., Bratoeff, E. and Soriano-García, M. (2014) Crystal Structure and Synthesis of 3β-(p-Iodobenzoyloxy)-16α,17α-Epoxypregn-4-En-6,20-Dione. Crystal Structure Theory and Applications, 3, 39-47. http://dx.Abstract 3β-(p-iodobenzoyloxy)-16α,17α-epoxypregn-4-en-6,20-dione (7), C 28 H 31 O 5 I, was synthesized from the commercially available 16-dehydropregnenolone acetate. X-ray diffraction analysis of (1) demonstrated that it consisted of four rings, three six-membered rings (A, B and C) and one fivemembered ring (D). A, B, C and D rings occur in an envelope, deformed chair, deformed chair, and the half chair conformations, respectively. The absolute configurations of 7 for the chiral centers are 3S, 8S, 9S, 10R, 13S and 14S. The crystal of 3β-(p-iodobenzoyloxy)-16α,17α-epoxypregn-4-en-6,20-dione is in monoclinic crystal system with space group P21, lattice constants: a = 10.8567 (11), b = 7.5479 (7), c = 16.0391 (16) Å, β = 109.473 (1)˚, V = 1239.1 (2) Å 3 , Dx = 1.518 g/cm 3 and Z = 2. The molecules in the crystal are stabilized by C-H···O interactions and van der Waals forces.