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  • Title: Structure of 9 beta-estrone.
    Author: Duax WL, Griffin JF, Strong PD.
    Journal: Acta Crystallogr C; 1991 May 15; 47 ( Pt 5)():1096-7. PubMed ID: 1930817.
    Abstract:
    3-Hydroxy-9 beta-estra-1,3,5(10)-trien-17-one, C18H22O2, Mr = 270.4, monoclinic, P2(1), a = 9.527 (2), b = 11.182 (3), c = 7.078 (1) A, beta = 108.45 (1) degrees, V = 715.3 (3) A3, Z = 2, Dx = 1.255 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.746 cm-1, F(000) = 292, T = 298 K, R = 0.037 for 2128 reflections with F greater than 2.0 sigma (F). The compound was one in a series of 9 beta-estrone analogues synthesized to study their estrogenic activity. The B ring conformation is a 7 beta,8 alpha-half chair, due to the configuration at C9. The O3 hydroxy forms a hydrogen bond to O17 at a distance of 2.76 A.
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