Preparation and Crystal Structure of 3-(2-Hydroxyphenyl)-6-(4-nitrophenyl)-7H- 1,2,4-triazolo3,4-b1,3,4 thiadiazine

摘要

3-(2-Hydroxyphenyl)-6-(4-nitrophenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4] thiadiazine, C 16H 11N 5O 3S, was prepared by the cyclization of 3-(2-hydroxyphenyl)-4-amino-5-mercapto-1,2,4-triazole with 2-bromo-4-nitroacetophenone. The compound was characterized by means of elemental analysis, IR, 1H NMR, 13C NMR, mass spectrometry, and X-ray diffraction. The compound crystallizes in a monoclinic system with space group C c, a=2.1853(4) nm, b=2.1192(5) nm, c=1.3526(3) nm, β=95.21(2)°, V=6.238(2) nm3 , D calcd.=1.505 Mg/m3, Z=16, F(000)=2916, R 1=0.0501, wR 2=0.0427. A comparison between the crystal structures of 1,2,4-triazolo[3,4-b] [1,3,4] thiadiazine and 1,2,4-triazolo[3,4-b][1,3,4] thiadiazole was made in the structural view. A two-dimensional network is formed by hydrogen bonds and π-π stacking interactions.