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.

Shankar, M. and Manjunath, B. C. and Vinay Kumar, K. S. and Pampa, Kudigana J. and Sadashiva, M. P. and Lokanath, N. K. (2014) 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. Journal of Crystallography. pp. 1-9.

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Official URL: http://dx.doi.org/10.1155/2014/862067

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–H⋯π 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 C⋯H and H⋯H intercontacts.

Item Type: Article
Additional Information: Unmapped bibliographic data: PY - 2014/// [EPrints field already has value set] M3 - 10.1155/2014/862067 [Field not mapped to EPrints] JA - J. Crystallogr. [Field not mapped to EPrints]
Subjects: Agriculture Biological Sciences > Microbiology
University of Mysore > PG Campuses > Manasagangotri, Mysore > Agriculture Biological Sciences > Microbiology

Physical Sciences > Chemistry
Physical Sciences > Physics
Divisions: PG Campuses > Manasagangotri, Mysore > Chemistry
PG Campuses > Manasagangotri, Mysore > Microbiology
PG Campuses > Manasagangotri, Mysore > Physics
Depositing User: Praveen Kumari B.L
Date Deposited: 13 May 2015 07:01
Last Modified: 13 May 2015 07:01
URI: http://eprints.uni-mysore.ac.in/id/eprint/17831

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