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

The mol­ecule of the title Schiff base compound, C(14)H(13)N(3)O(3)·H(2)O, 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-bondi...

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Autores principales: Sivajeyanthi, Palaniyappan, Edison, Bellarmin, Balasubramani, Kasthuri, Premkumar, Ganesan, Swu, Toka
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658940/
https://www.ncbi.nlm.nih.gov/pubmed/31391970
http://dx.doi.org/10.1107/S2056989019006492
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author Sivajeyanthi, Palaniyappan
Edison, Bellarmin
Balasubramani, Kasthuri
Premkumar, Ganesan
Swu, Toka
author_facet Sivajeyanthi, Palaniyappan
Edison, Bellarmin
Balasubramani, Kasthuri
Premkumar, Ganesan
Swu, Toka
author_sort Sivajeyanthi, Palaniyappan
collection PubMed
description The mol­ecule of the title Schiff base compound, C(14)H(13)N(3)O(3)·H(2)O, 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.
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spelling pubmed-66589402019-08-07 Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate Sivajeyanthi, Palaniyappan Edison, Bellarmin Balasubramani, Kasthuri Premkumar, Ganesan Swu, Toka Acta Crystallogr E Crystallogr Commun Research Communications The mol­ecule of the title Schiff base compound, C(14)H(13)N(3)O(3)·H(2)O, 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. International Union of Crystallography 2019-05-14 /pmc/articles/PMC6658940/ /pubmed/31391970 http://dx.doi.org/10.1107/S2056989019006492 Text en © Sivajeyanthi et al. 2019 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Sivajeyanthi, Palaniyappan
Edison, Bellarmin
Balasubramani, Kasthuri
Premkumar, Ganesan
Swu, Toka
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
title Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
title_full Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
title_fullStr Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
title_full_unstemmed Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
title_short Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
title_sort crystal structure, hirshfeld surface analysis and homo–lumo analysis of (e)-n′-(3-hy­droxy-4-meth­oxy­benzyl­idene)nicotinohydrazide monohydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658940/
https://www.ncbi.nlm.nih.gov/pubmed/31391970
http://dx.doi.org/10.1107/S2056989019006492
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