α-氰基-α-(2, 4-二硝基苯基)苯乙酸乙酯的分子和晶体结构及^1H NMR谱特征

用X射线晶体结构分析方法测定了具有R和S构型的α-氰基-α-(2, 4-二硝基苯基)苯乙酸乙酯的晶体结构和分子结构, 结合光谱测定结果研究了分子内取代基的空间效应和电子效应对分子结构的影响。根据结构特性解释了在2, 4-二硝基卤代苯与α-氰基苯乙酸乙酯苄碳负离子反应合成该化合物机理研究中所涉及的问题, 并使分子中乙氧基的异常键参数和NMR谱得到充足的证据进行解释。

Crystal and molecular structure of ethyl α-cyano-α-(2, 4- dinitrophenyl) phenylacetate and its special spectroscopy information

The crystal and molecular structure of ethyl α-cyano-α-(2, 4- dinitrophenyl) phenylacetate was determined. The data of the crystal and molecular structure were collected at space group P21/c, a=0.8903(1), b=1.2303(1), c=1.5119(3)nm, β=94.23(1)°, V=1.6515nm^3, μ(MoKα)=8.951cm^-^1, Dc=1.429(g/cm^3), Z=4, final R=0.075, Rw=0.069 for 3283 observed unique reflections. By the comparison with ethyl α- cyano-α-(2-nitrophenyl) acetate, it was studied the influence of steric and electronic effects in molecule to the bond parameters and special spectroscopy information. So was that to the bond parameters and ^1H NMR spectroscopy of ethoxy group in molecule.