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Hirshfeld Computational Analysis and Crystal Structure of 5-[3-(4-Nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-Methyl-5H-dibenzo-[b,f]azepine | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

Hirshfeld Computational Analysis and Crystal Structure of 5-[3-(4-Nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-Methyl-5H-dibenzo-[b,f]azepine

Author(s): Manjunath BC, Madan Kumar S, Lingaraju GS, Sadashiva MP, Lokanath NK, Byrappa K

The title compound 5-[3-(4-Nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]Methyl-5H-dibenzo-[b,f]azepine, is synthesized and characterized using single crystal X-ray diffraction method. The azepine ring adopts boat confirmation and the fused benzene rings to the azepine ring makes a dihedral angle of 53.39 (7)0. In the crystal structure, molecules are stabilized with the C-H...π, N-O...π and π...π short contacts. The intermolecular contacts in the crystal structures are quantified using Hirshfeld surfaces analysis method. The results suggests that the intermolecular H...H contacts contributes more to the crystal packing when compared to other contacts and the electrostatic potential surfaces are visualized.


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