Research Article: 5,7-Dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium picrate

Date Published: May 01, 2010

Publisher: International Union of Crystallography

Author(s): Jerry P. Jasinski, Ray J. Butcher, H. S. Yathirajan, B. Narayana, K. Prakash Kamath.


In the cation of the title compound, C7H13N2+·C6H2N3O7−, the seven-membered 1,4-diazepine ring forms a twist chair conformation. The two o-nitro groups in the anion are twisted by 35.0 (7) and 36.0 (9)° from the benzene ring. In the crystal, N—H⋯O hydrogen bonds between the cation and anion along with weak C—H⋯O hydrogen bonds produce chains along the b axis. C—H⋯O hydrogen bonds connecting the chains are also present.

Partial Text

For biological applications of 1,4-diazepine derivatives, see: Andrews et al. (2001 ▶); Block et al. (1989 ▶); Carp (1999 ▶); Moroz (2004 ▶). For treatment of CNS disorders, see: Walser et al. (1978 ▶). For pharmacological profiles, see: Carlos et al. (2004 ▶). For related structures, see: Ferguson et al. (1990 ▶); Harrison et al. (2005 ▶); Peeters et al. (1997 ▶); Petcher et al. (1985 ▶); Rashid et al. (2006 ▶); Yang et al. (2007 ▶). For density functional theory calculations, see: Schmidt & Polik (2007 ▶); Hehre et al. (1986 ▶).




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