The Crystal and Molecular Structures of Sulfametrole

[摘要] Sulfametrole, C9H10N4O3S2, crystallizes in the monoclinic system, space group P21/n, with a = 8.145(2), b = 16.505(4), c = 9.637(1)�?, �? = 103.72(1)�?, Dm = 1.52 gcm-3, Z = 4. Intensities for 3594(2143 observed) unique reflections were measured on a four-circle diffractometer with Mo K�? radiation (�? = 0.71069�?). The structure was solved by direct method and refined by full-matrix least squares to a final R of 0.070. The geometrical features of the thiadiazole ring indicate some �?-electron delocalization inside the ring. The least squares planes defined by the benzene and thiadiazole rings are nearly perpendicular to each other(dihedral angle; 93.9�? ). All the potential hydrogen-bond donor atoms in the molecule, N(1) and N(2), are included in the hydrogen bonding. The molecules through hydrogen bonding form three dimensional network.

[学科分类] 化学（综合）