Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate

Acta Crystallographica Section E: Crystallographic Communications

Bellarmin Edison¹  Kasthuri Balasubramani¹  Palaniyappan Sivajeyanthi¹  Toka Swu²  Ganesan Premkumar² 

[1] Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India;Department of Chemistry, Pondicherry University, R.V. Nagar, Kalapet, Puducherry 605 014, India;

关键词: crystal structure;    Schiff base;    intermolecular interactions;    Hirshfeld surface analysis;   

DOI  :  10.1107/S2056989019006492

来源: DOAJ

【 摘 要 】

The molecule 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 intermolecular N—H...O, C—H...O, O—H...O and O—H...N hydrogen-bonding interactions, 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%) interactions. The title compound has also been characterized by frontier molecular orbital analysis.

【 授权许可】

Unknown