Thermal and Crystallographic Studies of tert-Butyl 2-amino-1H-1,3-benzodiazole-1-carboxylate

Abstract

tert-Butyl 2-amino-1H-1,3-benzodiazole-1-carboxylate was synthesized by the reaction of di-tert-butyl dicarbonate with 2-aminobenzimidazole in good yield. The compound was characterized by FT-NMR, FT-IR and single crystal X-ray diffraction. The compound crystallized in orthorhombic lattice with Pbca space group and having unit cell parameters of a = 15.5303(6) Å, b = 9.3643(4) Å, c = 17.2112(7) Å, V = 2503.03(18) Å3, Dx = 1.238 mg m−3 and Z = 8. The crystal structure of compound was stabilized by N–H···N and C–H···O intermolecular interactions. The molecules are arranged into zig-zag manner in a dimeric form by N2–H1A···N1 and C12–H12C···O intermolecular hydrogen bonding which exhibited center of symmetric (Formula presented.) and chain (Formula presented.) patterns respectively. The thermal analysis of crystal was determined by DSC and TGA. © 2016, The National Academy of Sciences, India.