Structure of 6 beta,6'beta-bi(7 alpha-allyl-3-oxo-4-estren-17 beta-yl acetate).
C46H62O6, Mr = 711.0, orthorhombic, P2(1)2(1)2(1), a = 20.187 (3), b = 22.004 (3), c = 9.180 (1) A, V = 4078 (2) A3, Z = 4, Dx = 1.16 g cm-3, lambda (Mo K alpha) = 0.71069 A, mu = 0.7 cm-1, F(000) = 1544, T = 295 K, R = 0.096 for 3894 unique observed reflections with Fo greater than 2 sigma(Fo). The title compound is a dimer connected by a single bound between C6 and C6' [bond length 1.560 (7) A]. The two steroid moieties are oriented beta-face to beta-face, head to head and lie in almost parallel planes (7.6 degrees), rotated by 45 degrees to one another. The two conformations of the identical portions of the dimer differ chiefly in the orientation of the allyl and acetate groups. C23' (acetate) and O3' form the shortest intermolecular contact less than 3.5 A; C...O = 3.35 (1) A.
Duax
W L
WL
Medical Foundation of Buffalo, Inc., NY 14203.
Griffin
J F
JF
Strong
P D
PD
Miller
B
B
Kirk
D N
DN
D000498:Allyl Compounds / Q000737:chemistry*; D004963:Estrenes / Q000737:chemistry*; D015394:Molecular Structure; D014961:X-Ray Diffraction
D000498:Allyl Compounds; D004963:Estrenes; C069830:6,6'-bi(7-allyl-3-oxo-4-estren-17-yl acetate)