Crystal structure and IR and electronic spectra of 3-0-tolyl-5,5-dimethyl-5,6-dihydro-1,2,4-triazolo[3,4-a]isoquinoline hemihydrate

The crystal and molecular structures of 3-0-tolyl-5,5-dimethyl-5,6-dihydro-1,2,4-triazolo[3,4-a]isoquinoline hemihydrate L · ;0.5H2O are determined. The crystal is built of the 2L · H2O dimers, which are formed by the O-H⋯N hydrogen bonds between the water molecule and the nitrogen atoms in the 1-position of the L molecules. IR and electronic spectra of the compound are studied. Model quantum-chemical calculations are performed. © 2001 MAIK "Nauka/Interperiodica".