Synthesis and Crystal Structure of 5-Nitro-4-salicylideneamino-3-methyl-1,2,4-triazol-5-thione

Chemical Research in Chinese Universities ›› 2004, Vol. 20 ›› Issue (6): 722-724.

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Synthesis and Crystal Structure of 5-Nitro-4-salicylideneamino-3-methyl-1,2,4-triazol-5-thione

WEN Li-rong¹, LI Ming², WANG Shu-wen², ZHANG Shu-sheng², LI Xue-mei², OUYANG Ping-kai¹

1. College of Life Science and Pharmaceutical Engineering, Nanjing University of Technology, Nanjing 210093, P. R. China;
2. College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, P. R. China

Received:2003-08-05 Online:2004-12-24 Published:2011-08-06
Supported by:
Supported by the Natural Science Foundation of Shandong Province(Y2003B01, Z2002B02), the Outstanding Adult-young Scientific Research Encouraging Foundation of Shandong Province(No.03BS081) and the National Natural Science Foundation of China(No.20275020).

Abstract

Abstract: The crystal structure of 5-nitro-4-salicylideneamino-3-methyl-1,2,4-triazole-5-thione ([C₁₀H₉N₅O₃S]·HCON(CH₃)₂, M_r=352.38)(CCDC No. 216094) was determined by the single crystal X-ray diffraction method. The crystal belongs to a triclinic system, the space group is P1 with unit cell constants a=0.6113(2) nm, b=1.0836(4) nm, c=1.3132(5) nm, α=74.523(7)°, β=117.68(3)°, γ= 79.769(7)°, V=0.8245(5) nm³, Z=2, D_c=1.419 g/cm³, μ=0.228 mm^-1, F(000)=368, R and wR are 0.0579 and 0.1040, respectively, beasd on 3348 unique reflections of which 1925 reflections were observed[I>2σ(I)]. The results indicate that the title compound can be assigned to the thione tautomeric form rather than the thiol tautomeric form. It contains a five membered triazole ring and a phenyl ring with a dihedral angle of 4.35°. The intermolecular hydrogen bond N3_H3…S1, O1_H1…O4 can be observed.

Key words: 1,2,4-Triazole-5-thione, Schiff base, Crystal structure, Synthesis

WEN Li-rong, LI Ming, WANG Shu-wen, ZHANG Shu-sheng, LI Xue-mei, OUYANG Ping-kai. Synthesis and Crystal Structure of 5-Nitro-4-salicylideneamino-3-methyl-1,2,4-triazol-5-thione[J]. Chemical Research in Chinese Universities, 2004, 20(6): 722-724.

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Synthesis and Crystal Structure of 5-Nitro-4-salicylideneamino-3-methyl-1,2,4-triazol-5-thione

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