Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (E)-N'-(3-hy-droxy-4-meth-oxy-benzyl-idene)nicotinohydrazide monohydrate.

ABSTRACT: The mol-ecule of the title Schiff base compound, C₁₄H₁₃N₃O₃·H₂O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features inter-molecular N-H⋯O, C-H⋯O, O-H⋯O and O-H⋯N hydrogen-bonding inter-actions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) inter-actions. The title compound has also been characterized by frontier mol-ecular orbital analysis.

SUBMITTER: Sivajeyanthi P 

PROVIDER: S-EPMC6658940 | biostudies-literature |

REPOSITORIES: biostudies-literature