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Crystal and molecular structure of 3-methoxy-estra-1,3,5(10)-triene-14β,17β-diol,C19H26O3
Authors:G. Reck  R.-G. Kretschmer  G. Schubert
Abstract:The crystal and molecular structure of 3-methoxy-estra-1,3,5(10)-triene-14β,17β-diol has been determined by single crystal X-ray analysis. It crystallizes in the orthorhombic space group P212121 with cell parameters a = 8.965(2), b = 30.520(7), and c = 6.031(2) A. The structure was solved by the POSIT system and refined by least-squares calculations to the conventional R factor of 0.075. The steroid rings A, B, and C have planar, 7α, 8β-half chair, and chair conformations, respectively. The ring D is intermediate between 13α, 14β-half chair and 13α-envelope. Rings B and C are trans-fused, and rings C and D are cis-fused. There are intra- as well as intermolecular hydrogen bonds between both hydroxyl groups of the steroid molecule.
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