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.

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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
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article

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino-N′-[(1E)-1-(3-hydroxyphenyl)ethylidene]benzohydrazide

S. Senthilkumar, Subramani Maheswari, Sivashanmugam Selvanayagam
1 citations
Acta Crystallographica Section E Crystallographic Communications
Crystal structures of chemical compounds
0.54
article

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino-N′-[(1E)-1-(3-hydroxyphenyl)ethylidene]benzohydrazide

S. Senthilkumar, Subramani Maheswari, Sivashanmugam Selvanayagam
article en
1 citations

Abstract

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.

Acta Crystallographica Section E Crystallographic CommunicationsVol. 81(5)
Gastroenterology Medical Center and Hospital (IN)
Openalex Percentile: Top 38%
Crystal structures of chemical compounds
0.54
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