Duax W L, Duax S J, Strong P D
Medical Foundation of Buffalo, Inc., NY 14203.
Acta Crystallogr C. 1991 May 15;47 ( Pt 5):1094-6. doi: 10.1107/s0108270190011775.
C20H24O4, Mr = 328.41, orthorhombic, P2(1)2(1)2(1), a = 11.688 (3), b = 15.377 (5), c = 9.466 (2) A, V = 1701 (1) A3, Z = 4, Dx = 1.282 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.823 cm-1, F(000) = 704, T = 298 K, R = 0.063 for 1921 reflections with F greater than 2 sigma (F). The structure was determined to observe the effect of the 11 beta-acetate substituent on the conformation of the molecule. The 3-hydroxy is hydrogen bonded to O19 at 2.86 A. The B ring has a 7 alpha, 8 beta-half chair conformation, the most commonly observed B ring conformation in estrogen analogues.
C20H24O4，Mr = 328.41，正交晶系，P2(1)2(1)2(1)，a = 11.688(3)，b = 15.377(5)，c = 9.466(2) Å，V = 1701(1) Å3，Z = 4，Dx = 1.282 g cm-3，λ(Mo Kα) = 0.71073 Å，μ = 0.823 cm-1，F(000) = 704，T = 298 K，对于1921个F大于2σ(F)的反射，R = 0.063。确定该结构是为了观察11β - 乙酸酯取代基对分子构象的影响。3 - 羟基与O19以2.86 Å的距离形成氢键。B环具有7α, 8β - 半椅式构象，这是雌激素类似物中最常见的B环构象。
