论文部分内容阅读
标题化合物C14 H15O4N(3)是由 3,4 二甲氧基苯甲醛 (1) 与氰乙酸乙酯 (2 ) 在KF/蒙脱土催化下以N ,N 二甲基甲酰胺 (DMF)作溶剂反应而得 .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P2 1/n ,a =1.310 1(3) ,b =0 .80 32 (2 ) ,c =1.385 4 (2 )nm ,β =114 .2 1(1)° ,Mr=2 6 1.2 7,V =1.32 96 (5 )nm3 ,Dc=1.30 5 g/cm3 ,Z =4 ,μ(MoKα) =0 .0 96mm-1,F(0 0 0 ) =5 5 2 .晶体结构用直接法解出 ,使用全矩阵最小二乘法对原子参数进行修正 ,最后的偏离因子R =0 .0 398,RW =0 .0 816 .单晶X衍射分析表明标题化合物为 (E)式异构体产物 ,说明该反应具有立体选择性 .
The title compound C14H15O4N (3) was synthesized from 3,4-dimethoxybenzaldehyde (1) and ethyl cyanoacetate (2) under N, N-dimethylformamide Solvent and the structure is confirmed by single crystal X-ray diffraction analysis, the crystal belongs to the monoclinic system, space group P2 1 / n, a = 1.310 1 (3), b = 0.80 32 (2), c = 1.385 4 (2) nm, β = 114.21 (1) °, Mr = 2 6 1.2 7, V = 1.32 96 5 nm 3, Dc = 1.30 5 g / cm 3, Z = 4, = 0 .0 96mm-1, F (0 0 0) = 5 5 2. The crystal structure is solved by the direct method using the full matrix least square method to correct the atomic parameters, the final deviation factor R = 0.0398, RW = 0.0816. Single crystal X-ray diffraction analysis showed that the title compound was the (E) isomer product, indicating that the reaction was stereoselective.