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Preparation, Crystal Structure and Theoretical Calculation of 4‐(4,6‐Dimethylpyrimidin‐2‐yl)‐3‐thio‐allophanic Acid Methyl Ester
Author(s) -
Ren YingHui,
Song JiRong,
Huang Jie,
Ma HaiXia,
Wang HuaLi,
Hu HuaiMing,
Wen ZhenYi
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690042
Subject(s) - chemistry , monoclinic crystal system , thio , recrystallization (geology) , potassium thiocyanate , thiocyanate , crystallography , crystal structure , single crystal , isothiocyanate , dimethylformamide , medicinal chemistry , inorganic chemistry , organic chemistry , solvent , paleontology , biology
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.