Synthesis and crystal structure of 5-((5-amino-2H-tetrazol-2-yl)methyl)-1,3,4-oxadiazol-2-amine

An energetic material precursor, 5-((5-amino-2H-tetrazol-2-yl)methyl)-1,3,4-oxadiazol-2-amine was synthesized and characterized by NMR, IR, DSC and X-ray crystallography. The results show that it belongs to the orthorhombic space group Pnma, a = 6.9604(4) angstrom, b = 18.3620(8) angstrom, c = 5.8560(3) angstrom, V = 748.44(7) angstrom(3), alpha = 90 degrees, beta = 90 degrees, gamma = 90 degrees, Z = 4, rho = 1.617 g center dot cm(-3). The structure exhibits intermolecular hydrogen bonds of the type N-H center dot center dot center dot N and these hydrogen bonds connect the molecules into a wave-like two-dimensional molecular layers. In addition, a strong pi-interaction was proved by quantum chemical calculations and noncovalent interaction analysis. The measured impact sensitivity was 10 J and the friction sensitivity was 190 N.