Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino-<i>N</i>′-[(1<i>E</i>)-1-(3-hydroxyphenyl)ethylidene]benzohydrazide
In the title compound, C<sub>15</sub>H<sub>15</sub>N<sub>3</sub>O<sub>2</sub>, (<b>I</b>), the aniline and phenol rings form a dihedral angle of 62.1 (1)°. Inter-molecular N-H⋯O and O-H⋯O hydrogen bonds lead to the formation of sheets extending parallel to (010). Inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (42.2%). The mol-ecular structure was optimized by density functional theory (DFT) at the B3LYP/6-31 G(d,p) level and was compared with the experimentally determined mol-ecular structure in the solid state.
Authors
- S. Senthilkumar (ORCID: https://orcid.org/0000-0003-2534-3571)
- Subramani Maheswari (ORCID: https://orcid.org/0000-0002-1111-5634)
- Sivashanmugam Selvanayagam
Institutions
- Gastroenterology Medical Center and Hospital (IN)
Publication Details
- Journal
- Acta Crystallographica Section E Crystallographic Communications
- Published
- 2025-04-08
- DOI
- https://doi.org/10.1107/s205698902500297x
- Citations
- 1
- Primary Topic
- Crystal structures of chemical compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.54