Crystal structure of 5-amino-1H-1,2,3-triazole-4-carboxamide

Abstract

The structure of the title compound has been established by X-ray crystallography from diffractometer data. Crystals are monoclinic, space group P2₁/c, cell dimensions a= 4·796(5), b= 5·049(5), c= 21·290(10)Å, β= 91·43(20)°, Z= 4. The structure was solved by direct methods and refined by least-squares calculations to R 0·053 for 971 independent reflexions. The ring hydrogen is linked to nitrogen N(1), which is in agreement with the short N(2)–N(3) 1·295 Å bond length and with the network of hydrogen bonds formed between the molecules. Analysis of the hydrogen bonding helped to elucidate the observed i.r. spectra.