Hossain M B, Symersky J, Neely S C, van der Helm D, Magarian R A
Department of Chemistry and Biochemistry, University of Oklahoma, Norman 73109.
Acta Crystallogr C. 1993 Mar 15;49 ( Pt 3):500-4. doi: 10.1107/s0108270192007893.
C27H33NO3, M(r) = 419.6, monoclinic, P2(1)/a, a = 22.833 (6), b = 9.370 (3), c = 11.434 (4) A, beta = 110.71 (8) degrees, V = 2288.2 A3, Z = 4, Dx = 1.22 g cm-3, lambda (Cu K alpha) = 1.54178 A, mu = 5.8 cm-1, F(000) = 904, T = 138 K, R = 0.049 for 3265 observed reflections. The molecule of MER25 assumes an extended conformation with rings alpha' and beta in an antiperiplanar (trans) conformation giving the solid-state conformer a closer resemblance to the estrogenic (E) isomer of tamoxifen than the antiestrogenic (Z) isomer. The geometrical features of the triarylethan-1-ol moiety are comparable to related structures but the orientations of the phenyl rings are different. The O-C-C-N segment in the (diethylamino)ethoxy side chain has the uncommon trans conformation instead of the more commonly observed gauche conformation seen in tamoxifen and many of its derivative structures. The amino N atom forms a hydrogen bond with the hydroxyl group of a neighboring molecule to form an infinite chain along the b axis.
C27H33NO3，M(r)=419.6，单斜晶系，P2(1)/a，a = 22.833(6)，b = 9.370(3)，c = 11.434(4)埃，β = 110.71(8)°，V = 2288.2埃³，Z = 4，Dx = 1.22 g/cm³，λ(Cu Kα)=1.54178埃，μ = 5.8 cm⁻¹，F(000)=904，T = 138 K，对3265个观测反射，R = 0.049。MER25分子呈伸展构象，α'环和β环处于反式共平面（反式）构象，使得固态构象体与他莫昔芬的雌激素（E）异构体比抗雌激素（Z）异构体更相似。三芳基乙醇部分的几何特征与相关结构相当，但苯环的取向不同。（二乙氨基）乙氧基侧链中的O - C - C - N片段具有不常见的反式构象，而非他莫昔芬及其许多衍生结构中更常见的 gauche构象。氨基N原子与相邻分子的羟基形成氢键，沿b轴形成无限链。
