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

ABSTRACT: The title Schiff base compound, C15H13BrN2O2, displays an E 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 b axis by N-H?O and C-H?O hydrogen bonds, giving rise to rings with an R 2 1(6) graph-set motif. The chains are further linked into a three-dimensional network by C-H?? 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.

SUBMITTER: Balasubramani K 

PROVIDER: S-EPMC6176425 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (<i>E</i>)-4-bromo-<i>N</i>'-(4-meth-oxy-benzyl-idene)benzohydrazide.

Balasubramani Kasthuri K   Premkumar Ganesan G   Sivajeyanthi Palaniyappan P   Jeevaraj Muthaiah M   Edison Bellarmin B   Swu Toka T  

Acta crystallographica. Section E, Crystallographic communications 20180928 Pt 10

The title Schiff base compound, C<sub>15</sub>H<sub>13</sub>BrN<sub>2</sub>O<sub>2</sub>, displays an <i>E</i> 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 <i>b</i> axis by N-H⋯O and C-H⋯O hydrogen bonds, giving rise to rings with an <i>R</i> <sub>2</sub> <sup>1</sup>(6) graph-set motif. The chains are further linked into a three-dimensional network by C-H  ...[more]

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