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Synthesis and Crystal Structure of 1-[(1'-Phenyl-5'-methyl-4'-pyrazolcarbonyl)- 3-methylthio-5-amino-1H-yl-1,2,4-triazole

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结构化学結構化學 결구화학
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
2005年 1期 64-68 ,共5页

李明%王书文%文丽荣%齐文英%杨华铮

리명%왕서문%문려영%제문영%양화쟁

pyrazolcarbonyltriazole%CIDT%crystal structure%synthesis

The crystal structure of 1-[(1'-phenyl-5'-methyl-4'-pyrazolcarbonyl)]-3-methyl thio-5-amino-1H-yl-1,2,4-triazole (C14H14N6OS, Mr = 314.37) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to triclinic, space group P with a = 8.026(3), b = 8.651(4), c = 11.369(5) (A), α = 89.917(7), β= 89.084(7), γ = 68.470(6)°, V = 734.2(5) (A)3, Z = 2, Dc = 1.422 g/cm3, ( = 0.232 mm-1, F(000) = 328, R = 0.0376 and wR = 0.0890 for 2950 unique reflections. The crystal structure shows the presence of a dimmer with intermolecular N(4)-H(4)…N(3A) hydrogen bonds.