《Synthesis and Crystal Structure of 1-[(1#39;-Phenyl-5#39;-methyl-4#39;-pyrazolcarbonyl)- 3-methylthio-5-amino-1H-yl-1,2,4-triazole》.pdfVIP

24 卷1 期 结 构 化 学 JIEGOU HUAXUE Vol. 24, No. 1 2005. 1 Chinese J. Struct. Chem. 64~68 Synthesis and Crystal Structure of 1-[(1´-Phenyl-5´-methyl-4´-pyrazolcarbonyl)- 3-methylthio-5-amino-1H-yl-1,2,4-triazole LI Minga, b WANG Shu-Wena WEN Li-Ronga QI Wen-Yinga YANG Hua-Zhengb a (College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China) b (Institute of Elemento-organic Chemistry, Nankai University, Tianjin 300071, China) ABSTRACT The crystal structure of 1-[(1´-phenyl-5´-methyl-4´-pyrazolcarbonyl)]-3-methyl thio- 5-amino-1H-yl-1,2,4-triazole (C H N OS, M = 314.37) has been determined by single-crystal X- 14 14 6 r ray diffraction analysis. The crystal belongs to triclinic, space group P 1 with a = 8.026(3), b = 3 8.651(4), c = 11.369(5) Å, á = 89.917(7), b = 89.084(7), ã = 68.470(6), V = 734.2(5) Å , Z = 2, Dc = 3 1 1.422 g/cm , m = 0.232 mm , 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. Keywords: pyrazolcarbonyltriazole, CIDT, crystal struct