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Crystal Structures of two Triazole Derivatives

2003; Taylor & Francis; Volume: 393; Issue: 1 Linguagem: Inglês

10.1080/10587250307068

1563-5287

P. Ambalavanan, K. Palani, M. N. Ponnuswamy, R. Thirumuruhan, H.S. Yathirajan, B. Prabhuswamy, C. Raju, P. Nagaraja, K. N. Mohana,

Synthesis and biological activity

3-Phenyl-4-amino-5-mercapto-1,2,4-triazole(PAMT), C 8 H 8 N 4 S, F.W.=192.24, triclinic, P 1¯, a=6.1698(3)Å, b=7.1765(1)Å, c=9.9894(3)Å, f =81.87(1), g =84.97(2), n =78.81(2), V=428.72(3)Å 3 , Z=2, D cal =1.489 Mgm m 3 , w =0.330 mm m 1 , F 000 =200, u (MoK f )=0.71073 Å, final R1 and wR2 are 0.0871 and 0.2170, respectively. 3-(4-Methylphenyl)-4-amino-5-mercapto-1,2,4-triazole (MAMT), C 9 H 10 N 4 S,F.W.=206.27, triclinic, P 1 , a=5.996(1)Å, b=7.582(2)Å, c=11.143(1)Å, f =73.16(1), g =89.65(2), n =87.88(1), V=484.52(3)Å 3 , Z=2, D cal =1.414 Mgm m 3 , w =2.674 mm m 1 , F 000 =216, u (CuK f )=1.5418 Å, final R1 and wR2 are 0.0656 and 0.1820, respectively. In both of the molecules the triazole rings are planar and oriented at angles of 5.7(1) and 1.4(2) with the respective phenyl rings in MAMT and PAMT. The molecules in the unit cell are stabilized by N-H…N type hydrogen bonds in addition to van der Waals forces.