采用一致电子密度法解析5-羟基-5-苯基-7-氮杂三环[7.4.0.02,7]十三碳-2,9(1),10,12-四烯-8-酮的结构
Structure of 5-hydroxy-5-phenyl-7-azatricyclo[7.4.0.02,7]trideca-2,9(1), 10,12-tetraen-8-one by the consistent electron density approach.
作者信息
Bhat T N, Ammon H L, Mazzocchi P H, Oda M
机构信息
Laboratory of Molecular Biology, National Institutes of Health, Bethesda, Maryland 20892.
出版信息
Acta Crystallogr C. 1990 Jan 15;46 ( Pt 1):116-9. doi: 10.1107/s0108270189005032.
C18H15NO2, Mr = 277.3, monoclinic, P21/n, a = 7.408 (2), b = 22.311 (7), c = 8.613 (2) A, beta = 103.53 (3) degrees, V = 1384 (1) A3, Z = 4, Dx = 1.33 g cm-3, lambda(Mo K alpha) = 0.71069 A, mu = 0.94 cm-1, F(000) = 594, T = 293 K, 2229 unique diffractometer data, 963 with I greater than 3 sigma(I), R = 0.050. Structure solution was by the consistent electron density approach which combines the concepts of the OMIT map and density modification procedures. The benzolactam portion of the molecule is highly planar; most bond lengths and angles have typical values.
C18H15NO2，Mr = 277.3，单斜晶系，P21/n，a = 7.408(2)，b = 22.311(7)，c = 8.613(2)埃，β = 103.53(3)°，V = 1384(1)埃³，Z = 4，Dx = 1.33克/厘米³，λ(Mo Kα) = 0.71069埃，μ = 0.94厘米⁻¹，F(000) = 594，T = 293K，2229个独立衍射仪数据，963个I大于3σ(I)，R = 0.050。结构解析采用了结合省略图和密度修正程序概念的一致电子密度方法。分子中的苯并内酰胺部分高度平面化；大多数键长和键角具有典型值。
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