2-4-DIMETHYL-(1H)-NAPHTHO[2,3-B]-[1,5]DIAZEPINIUM CHLORIDE MONOHYDRATE

The cation derived from the title compound is planar. All the atoms in the seven-membered ring are sp2 hybridized and the electrons are delocalized over the ring. The molecules are stacked in parallel sheets and linked to chloride ions and water molecules by hydrogen bonding. Chloride ions and water molecules are arranged in square-planar units which are approximately perpendicular to the plane of the aromatic rings. Charge distributions for the title compound were calculated from crystallographic data by the AM1 semi-empirical method and compared with those for 2,2,4-trimethyl-2,3-dihydro-(1H)-1,5-benzodiazepine chloride. Calculations show that, in both compounds, the entire positive charge is not localized on the N atoms but delocalized over the neighbouring atoms.