Structure of (20R)-20,21-epoxy-19-norpregna-1,3,5(10)-triene-3,17 beta-diol.
C20H26O3, Mr = 314.4, orthorhombic, P2(1)2(1)2(1), a = 10.25 (1), b = 25.36 (2), c = 13.11 (1) A, V = 3410.14 A3, Z = 8, Dx = 1.225 g cm-3, lambda(Mo K alpha) = 0.71069 A, mu = 0.45 cm-1, F(000) = 1352, T = 293 K. The structure was solved by direct methods and refined to R = 0.051 for 2384 reflections with F/signa(F) greater than 5. Both the crystallographically independent molecules are in one 20R configuration and confirm predictions based on mechanistic and stereochemical arguments. In the crystal lattice the molecules form a two-dimensional network of hydrogen bonds approximately perpendicular to c.
Brown
D S
DS
Department of Chemistry, Loughborough University of Technology, England.
Burns
C A
CA
Gill
J C
JC
Marples
B A
BA
D000970:Antineoplastic Agents; D003461:Crystallography; D006860:Hydrogen Bonding; D015394:Molecular Structure; D009651:Norpregnatrienes; D013237:Stereoisomerism
D000970:Antineoplastic Agents; D009651:Norpregnatrienes; C049796:3,17-dihydroxy-20,21-epoxy-19-norpregna-1,3,5(10)-triene