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

摘要

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 compound1crystallizes in the orthorhombic crystal system inPca21space group, having cell parametersa=11.5681(18) Å,b=11.8958(18) Å,c=8.0342(13) Å, andZ=4andV=1105.6(3) Å3. And the compound2crystallizes in the orthorhombic crystal system and space groupPbca, with cell parametersa=16.5858(5) Å,b=8.4947(2) Å,c=23.1733(7) Å, andZ=8andV=3264.92(16) Å3. The azepine ring of both molecules1and2adopts boat conformation with nitrogen atom showing maximum deviations of 0.483 (2) Å and 0.5025 (10) Å, respectively. The C–H⋯πshort contacts were observed. The dihedral angle between fused benzene rings to the azepine motif is 47.1 (2)° for compound1and 52.59 (6)° for compound2, 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.