苯并[a]蒽的形状：6-甲基苯并[a]蒽的晶体和分子结构
Shapes of benz[a]anthracenes: the crystal and molecular structure of 6-methylbenz[a]anthracene.
作者信息
Jones D W, Shaw J D
机构信息
Department of Chemistry and Chemical Technology, University of Bradford, West Yorkshire, England.
出版信息
Cancer Biochem Biophys. 1990 Jan;11(1):1-6.
The crystal structure of 6-methylbenz[a]anthracene (6-MBA), a more potent carcinogen than the other K-region monomethyl-substituted benz[a]anthracene (5-MBA), has been determined by application of direct methods to single-crystal X-ray diffractometric data and refined by least squares to R = 0.047 (Rw = 0.053). Deviations of the carbon atoms from planarity are very small with even the methyl carbon displaced by only 0.05 A from the mean molecular plane. The benzo-ring A is inclined at only about 1 1/2 degrees to each of the three rings in the anthracene moiety, i.e. 6-MBA is one of the most nearly planar benz[a]anthracenes. The K-region bond C(5)-C(6) = 1.328(6) A and two other short bonds are C(8)-C(9) = 1.341(7) and C(10)-C(11) = 1.361(7) A in the anthracene D ring.
6-甲基苯并[a]蒽（6-MBA）是一种比其他K区域单甲基取代苯并[a]蒽（5-MBA）更强效的致癌物，其晶体结构已通过直接法应用于单晶X射线衍射数据得以确定，并通过最小二乘法精修至R = 0.047（Rw = 0.053）。碳原子偏离平面的程度非常小，甚至甲基碳也仅从平均分子平面位移了0.05 Å。苯环A与蒽部分的三个环中的每一个环的倾斜度仅约为1 1/2度，即6-MBA是最接近平面的苯并[a]蒽之一。蒽D环中的K区域键C(5)-C(6) = 1.328(6) Å，另外两个短键是C(8)-C(9) = 1.341(7) Å和C(10)-C(11) = 1.361(7) Å。
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