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

作　　者：WENLi-rong LIMing WANGShu-wen ZHANGShu-sheng LIXue-mei OUYANGPing-kai 

机构地区：[1]CollegeofLifeScienceandPharmaceuticalEngineering,NanjingUniversityofTechnology,Nanjing210093,P.R.China [2]CollegeofChemistryandMolecularEngineering,QingdaoUniversityofScienceandTechnology,Qingdao266042,P.R.China

出　　处：《Chemical Research in Chinese Universities》2004年第6期722-724,共3页高等学校化学研究（英文版）

基　　金：the Natural Science Foundation of Shandong Province(Y2 0 0 3B0 1,Z2 0 0 2 B0 2 ),the Outstanding Adult-young Scientific Research Encouraging Foundation of Shandong Province(No. 0 3BS0 81) and the National Natural ScienceFoundation of China(No. 2 0 2 75 0

摘　　要：The crystal structure of 5-nitro-4-salicylideneamino-3-methyl-1,2,4-triazole-5-thione ([C 10 H 9N 5O 3S]·HCON(CH 3) 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) nm 3, Z=2, D c=1.419 g/cm 3, 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.The crystal structure of 5-nitro-4-salicylideneamino-3-methyl-1,2,4-triazole-5-thione ([C 10 H 9N 5O 3S]·HCON(CH 3) 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) nm 3, Z=2, D c=1.419 g/cm 3, 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.

关 键 词：1 2 4-Triazole-5-thione  Schiff base  Crystal structure Synthesis 

分 类 号：O626.26[理学—有机化学]