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用水杨酸甲酯和水合肼、丙酮在甲醇水混合溶液中合成了标题化合物C10H14N2O3,并测定了其晶体结构,该晶体属单斜晶系,空间群P2(1)/n,晶胞参数为:a=0．482 71(15)nm,b=1．560 5(5)nm,c=1．420 8(4)nm,β=90．899(6)°,V=1．070 1 (6)nm3,Dc=1．305g/cm3,Z=4,F(000)=448。最终偏离因子R1=0．047 2,wR2=0．104 3。依据晶体结构数据使用G03程序对化合物进行了量子化学计算,得到了其分子轨道能量和原子净电荷布居规律,分析了其活性原子,并预测了其稳定性,为研究标题化合物异丙基水杨酰腙的生物活性、配合物的合成提供理论指导。
The title compound C10H14N2O3 was synthesized by using methyl salicylate, hydrazine hydrate and acetone in methanol-water mixed solution. The crystal structure of the crystal was determined. The crystal belongs to the monoclinic system P2 (1) / n, the unit cell parameters are : a = 0.482 71 (15) nm, b = 1.560 5 (5) nm, c = 1.420 8 (4) nm, β = 90.899 (6) °, V = 1.070 1 (6) nm3, Dc = 1.305 g / cm3, Z = 4, F (000) = 448. The final deviation factor R1 = 0.047 2, wR2 = 0.104 3. According to the data of crystal structure, quantum chemical calculations were performed on the compounds using the G03 program, and the molecular orbital energies and the atomic net charge of the compounds were obtained. The active atoms were analyzed and their stability was predicted. For the purpose of studying the title compound isopropyl water The acylhydrazone biological activity, the synthesis of complexes provide theoretical guidance.