3D Structure of N-Benzenesulfonyl-1H-1,2,3-benzotriazole. Single Crystal XRay Diffraction and DFT Studies

Congreso; I Reunión Latinoam. Cristalogr. y IX Reunión Anual Asoc. Arg Cristalogr,; 2013

As part of an ongoing research project on orphan drugs, a library of N-benzenesulfonyl derivatives of heterocycles has been prepared, some of which have presented interesting antiparasitic [1, 2], and antibacterial [3] activities. Herein we report the crystal structure of N-benzenesulfonyl-1H-1,2,3-benzotriazole (1), that has an interesting in vitro activity on Trypanosoma cruzi epimastigote and trypomastigote forms [4]. Also, the calculated structure by the DFT/B3LYP/6-311+G(2d,p) method was used for comparison.Single crystals of 1 were obtained by the vapor diffusion method. It crystallizes in the triclinic space group P-1 (Nº 2) with two inversion-related molecules in the unit cell. Its overall molecular conformation can be described by two torsion angles, namely φ1 (N2-N1-S10-C13) = -94.6(2) and φ2 (N1-S10-C13- C14) = 84.2(3).