Duax W L, Duax S J, Strong P D, Segaloff A
Medical Foundation of Buffalo, Inc., NY 14203.
Acta Crystallogr C. 1990 Jun 15;46 ( Pt 6):1172-4. doi: 10.1107/s0108270190001056.
C19H22O3, Mr = 298.39, orthorhombic, P2(1)2(1)2(1), a = 11.332 (6), b = 14.596 (7), c = 9.567 (4) A, V = 1582.6 (5) A3, Z = 4, D chi = 1.252 Mg m-3, lambda(Mo K alpha) = 0.71073 A, mu = 0.0778 mm-1, F(000) = 640, T = 273 K, R = 0.067 for 1762 unique observed reflections where F greater than 2 sigma (F). The structure was studied to observe the effect of 1-methyl and 11-keto substitution. The 3-hydroxyl is hydrogen bonded to O11 at 2.76 A. The B ring is in a 7 alpha, 8 beta half-chair conformation. The molecule twists about the C(9)--C(10) bond to relieve the steric interaction between the 1-methyl and 11-keto groups. The C1--C10--C9--C11 torsion angle is 55 vs 33.5 degrees, the average of 38 estradiol analogue structures.
C19H22O3，Mr = 298.39，正交晶系，P2(1)2(1)2(1)，a = 11.332(6)，b = 14.596(7)，c = 9.567(4)埃，V = 1582.6(5)埃³，Z = 4，Dχ = 1.252 Mg m⁻³，λ(Mo Kα) = 0.71073埃，μ = 0.0778 mm⁻¹，F(000) = 640，T = 273 K，对于1762个F大于2σ(F)的独立观测反射，R = 0.067。对该结构进行研究以观察1-甲基和11-酮取代的影响。3-羟基以2.76埃的距离与O11形成氢键。B环呈7α，8β半椅构象。分子围绕C(9)-C(10)键扭曲以缓解1-甲基和11-酮基团之间的空间相互作用。C1-C10-C9-C11扭转角为55度，而33.5度是38个雌二醇类似物结构的平均值。
