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标题化合物C23H19O2N5 (Mr=397.44)是由对甲苯基亚甲基丙二腈与硝基甲烷在N,N-二甲基甲酰胺(DMF)中反应而得。结构通过单晶X-射线衍射分析确定,其晶体属于单斜晶系,空间群P21/a,a=12.712(2),b=13.071(4),c=13.368(2),b=106.37(1), V=2131.2(8)?,Dc=1.239g/cm3, Z=4, m (MoKa)=0.82cm-1, F(000)=832。R=0.056。结构显示六员环上的对甲苯基与硝基处于反式,说明该加成反应具有立体选择性。
The title compound C23H19O2N5 (Mr = 397.44) was obtained by the reaction of p-tolylmethylenemalononitrile with nitromethane in N, N-dimethylformamide (DMF). The structure was confirmed by single crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system with the space group P21 / a, a = 12.712 (2), b = 13.071 (4), c = 13.368 (2), b = 106.37 V = 2131.2 (8) ?, Dc = 1.239 g / cm3, Z = 4, m (MoKa) = 0.82 cm-1, and F (000) = 832. R = 0.056. The structure shows that the para-tolyl group on the six-membered ring is trans with the nitro group, indicating that the addition reaction has stereoselectivity.