4-（4,6-Dimethylpyrimidin-2-yl）-3-thio-allophanic acid methyl ester was synthesized with mixing 2-amino-4,6- dimethylpyrimidine, potassium thiocyanate and methyl chloroformate in ethyl acetate. Single crystals suitable for X-ray diffraction measurement were obtained by recrystallization from dimethylformamide at room temperature. The crystal belongs to monoclinic symmetry with space group C2/m, and crystal parameters of a= 1.7537（5） nm, b= 0.6759（2） nm, c=1.1148（3） nm, β=118.557（4）°, V=1.1605（6） nm^3, Z=4, De= 1.375 g/cm^3,μ=0.271 mm^-1, F（000）=504, and 1519 [1〉2σ（I）] observable independent reflections were used for the determination and refmement of the crystal structures with final R1 of 0.0372 and wR2 of 0.0992. The theoretical investigation of the title compound was carried out with DRT-B3LYP/6-311G, HF/6-311G and MP2/6-311G methods, and the atomic net charges and the population were discussed.
＜正＞Thioureas as a kind of highly active bactericide have been studied broadly for many years because they coul...
Ren Yinghui, Xu Kangzhen, Song Jirong, Ma Haixia, Huang Jie, Yang Xuwu (Shaanxi Key Laboratory of Physico-Inorganic Chemistry, School of Chemical Engineering, Northwest University, Xi''an Shaanxi 710069, China) (Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Department of Chemistry, Northwest University, Xi''an Shaanxi 710069, China)
