Synthesis and Structure of 2-Isobutyl-6-(2',4'-dichlorophenyl)imidazo[2,1-b]-1,3,4-thiadiazole

The crystal structure of the title compound, 2-isobutyl-6-(2?4?dichlorophenyl)- imidazo[2,1-b]-1,3,4-thiadiazole (C14H13Cl2N3S, Mr = 326.23), has been synthesized by the treatment of 2-amino-5-isobutyl-1,3,4-thiadiazole with a-chloroaceto-2,4-dichlorophenone and determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/n with a = 12.483(7), b = 8.420(4), c = 14.998(8) ? b = 105.770(10)? V = 1517.0(14) 3, Z = 4, Dc = 1.428 g/cm3, S = 0.902, m(MoKa) = 0.558 mm-1, F (000) = 672, R = 0.0579 and wR = 0.1186. The X-ray analytic results showed that all ring atoms in the imidazothiadiazole moiety are almost coplanar. The dihedral angel between the phenyl group and hetero-cycle is 16.8(0.2)?

Synthesis and Crystal Structure of 4-Phenyl-5-(1't-butyl-5'-methyl-4'-pyrazolyl)-1,2,4-triazol-3-thione

The crystal structure of 4-phenyl-5-(1-t-butyl-5-methyl-4-pyrazolyl)-1,2,4-triazol- 3-thione 5 (C16H19N5S, Mr = 313.42) has been determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 6.680(2), b = 27.44(1), c = 9.388(4) ? b = 106.738(6), V = 1648(1) 3, Z = 4, Dc = 1.263 g/cm3, m = 0.200 mm-1, F(000) = 664, R = 0.0608 and wR = 0.1176. The results confirmed that 5 can be assigned to the thione tautomeric form.

Synthesis and Crystal Structure of 4-Salicyli deneamino-3-methyl-1,2,4-triazol-5-thione

The crystal structure of 4-salicylideneamino-3-methyl-1,2,4-triazol-5-thione 1 (C10H10N4OS, Mr = 234.28) has been determined by single-crystal X-ray diffraction method. The crystal belongs to monoclinic, space group P21/n with a = 12.697(3), b = 7.4072(15), c = 12.750(3) , b = 117.68(3), V = 1061.85(4) 3, Z = 4, Dc = 1.465 g/cm3, m = 0.288 mm-1 and F(000) = 488. R = 0.0584 and wR = 0.1642 for 2660 unique reflections with 2130 observed ones (I > 2s(I)). The results confirmed that the configuration of the title compound at the azomethine C=N bond is E and 1 can be assigned as the thione tautomeric form. All atoms of the title compound are essentially coplanar.

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

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.