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Preparation, Crystal Structure and Theoretical Calculation of 4-(4,6-Dimethylpyrimidin-2-yl)-3-thio-allophanic Acid Methyl Ester

✍ Scribed by Ying-Hui Ren; Ji-Rong Song; Jie Huang; Hai-Xia Ma; Hua-Li Wang; Huai-Ming Hu; Zhen-Yi Wen

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
86 KB
Volume
24
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

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 C~2/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, D~c~=1.375 g/cm^3^, μ=0.271 mm^−1^, F(000) =504, and 1519 [I>2__σ__(I)] observable independent reflections were used for the determination and refinement of the crystal structures with final R~1~ of 0.0372 and wR~2~ of 0.0992. The theoretical investigation of the title compound was carried out with DFT‐B3LYP/6‐311G, HF/6‐311G and MP2/6‐311G methods, and the atomic net charges and the population were discussed.

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