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Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of ()-4-bromo-'-(4-meth-oxy-benzyl-idene)benzohydrazide. | LitMetric

The title Schiff base compound, CHBrNO, displays an configuration with respect to the C=N double bond, which forms a dihedral angle of 58.06 (9)° with the benzene ring. In the crystal, the mol-ecules are linked into chains parallel to the axis by N-H⋯O and C-H⋯O hydrogen bonds, giving rise to rings with an (6) graph-set motif. The chains are further linked into a three-dimensional network by C-H⋯π inter-actions. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C⋯H (33.2%), H⋯H (27.7%), Br⋯H/H⋯Br (14.2%) and O⋯H/H⋯O (13.6%) inter-actions. The title compound has also been characterized by frontier mol-ecular orbital analysis.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6176425PMC
http://dx.doi.org/10.1107/S2056989018013373DOI Listing

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