Crystal structure of 2,2,4-trimethyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine hemihydrate

Abstract

The title compound, C12H18N2·0.5H2O, crystallizes with two independent organic molecules (A and B) in the asymmetric unit, together with a water molecule of crystallization. The diazepine rings in each molecule have a chair conformation. The dihedral angle between benzene ring and the mean plane of the diazepine ring is 21.15 (12)° in molecule A and 17.42 (11)° in molecule B. In the crystal, molecules are linked by N—H...O and O—H...N hydrogen bonds, forming zigzag chains propagating along [001].

Keywords

• crystal structure
• benzodiazepine
• hydrogen bonding