Table of Contents
Journal of Crystallography
Volume 2014, Article ID 862067, 9 pages
http://dx.doi.org/10.1155/2014/862067
Research Article

Crystal Structure, Spectral Studies, and Hirshfeld Surfaces Analysis of 5-Methyl-5H-dibenzo[b,f]azepine and 5-(4-Methylbenzyl)-5H-dibenzo[b,f]azepine

1Department of Studies in Physics, University of Mysore, Manasagangotri, Mysore 570006, India
2Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570006, India
3Department of Studies in Microbiology, University of Mysore, Manasagangotri, Mysore 570006, India

Received 30 September 2013; Revised 8 December 2013; Accepted 14 February 2014; Published 19 May 2014

Academic Editor: Lígia R. Gomes

Copyright © 2014 Madan Kumar Shankar et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The compounds, 5-methyl-5H-dibenzo[b,f]azepine (1) and 5-(4-methylbenzyl)-5H-dibenzo[b,f]azepine (2), were synthesized and characterized by spectral studies, and finally confirmed by single crystal X-ray diffraction method. The compound 1 crystallizes in the orthorhombic crystal system in Pca21 space group, having cell parameters (18) Å, (18) Å, (13) Å, and and (3) Å3. And the compound 2 crystallizes in the orthorhombic crystal system and space group Pbca, with cell parameters (5) Å, (2) Å, (7) Å, and and (16) Å3. The azepine ring of both molecules 1 and 2 adopts boat conformation with nitrogen atom showing maximum deviations of 0.483 (2) Å and 0.5025 (10) Å, respectively. The C–Hπ short contacts were observed. The dihedral angle between fused benzene rings to the azepine motif is 47.1 (2)° for compound 1 and 52.59 (6)° for compound 2, respectively. The short contacts were analyzed and Hirshfeld surfaces computational method for both molecules revealed that the major contribution is from CH and HH intercontacts.