Crystal and molecular structures of 2-amino-5-( m-nitrophenyl)-1,3,4-Thiadiazole.

Ishankhodzhaeva, M. M.; Surazhskaya, M. D.; Mukhammedov, A. É; Koz’min, P. A.

2-Amino-5-( m-nitrophenyl)-1,3,4-thiadiazole (C8H6N4O2S) is studied using IR and 1H NMR spectroscopy and X-ray diffraction (CAD4 automated diffractometer, λMo K α, graphite monochromator, 957 unique reflections, Patterson method, R = 0.0326). The crystals are monoclinic, a = 11.832 Å, b = 9.862 Å, c = 8.353 Å, β = 110.40(3)°, V = 913.6(3) Å3, d calcd = 1.212 g cm−3, μ(Mo K α) = 0.253 mm−1, Z = 4, and space group P21/ c. In the crystal, the C8H6N4O2S molecules form infinite layers parallel to the xz plane. Each layer contains aromatic rings with nitro groups that deviate from the layer plane on either side of the layer. In the packing, the aromatic rings with nitro groups of one layer fill spaces between aromatic rings with nitro groups of the adjacent layers.

THIADIAZOLES; MOLECULAR structure; NUCLEAR magnetic resonance spectroscopy; INFRARED spectroscopy; X-ray diffraction; PATTERSON function

Crystallography Reports, 2006, Vol 51, Issue 1, p68

1063-7745

Academic Journal

10.1134/S1063774506010135