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

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

SUBMITTER: Ezhilarasi KS 

PROVIDER: S-EPMC4571402 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

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

Ezhilarasi K S KS   Akila A A   Ponnuswamy S S   Revathi B K BK   Usha G G  

Acta crystallographica. Section E, Crystallographic communications 20150715 Pt 8

The title compound, C12H18N2·0.5H2O, crystallizes with two independent organic mol-ecules (A and B) in the asymmetric unit, together with a water mol-ecule of crystallization. The diazepine rings in each mol-ecule have a chair conformation. The dihedral angle between benzene ring and the mean plane of the diazepine ring is 21.15 (12)° in mol-ecule A and 17.42 (11)° in mol-ecule B. In the crystal, mol-ecules are linked by N-H⋯O and O-H⋯N hydrogen bonds, forming zigzag chains propagating along [00  ...[more]

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