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