摘要
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) has been synthesized by reaction of p-methylphenyl- methylidenemalononitrile and nitromethane in DMF and its structure was determined by single-crystal X-ray diffraction. The crystal is monoclinic, space group P21/a with a=12.712(2), b=13.071(4), c=13.368(2) ? b=106.37(1), Mr=397.44, V=2131.2(8) ?, Dc=1.239g/cm3, Z=4, m (MoKa)=0.82cm-1, F(000)=832. R=0.056, Rw=0.059. The structure shows that the p-methylphenyl and nitro substituent on the six-membered ring adopt trans configuration, which may imply that the addition reaction is a stereoselective one.
基金
江苏省教委"青蓝工程"科研基金资助项目
