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Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one
In the molecular structure of the title compound, C(23)H(14)N(4)O(7), the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H⋯(O,...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5137626/ https://www.ncbi.nlm.nih.gov/pubmed/27980848 http://dx.doi.org/10.1107/S2056989016018600 |
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author | Köysal, Yavuz Bülbül, Hakan İlhan, İlhan Özer Akın, Nazenin Dege, Necmi |
author_facet | Köysal, Yavuz Bülbül, Hakan İlhan, İlhan Özer Akın, Nazenin Dege, Necmi |
author_sort | Köysal, Yavuz |
collection | PubMed |
description | In the molecular structure of the title compound, C(23)H(14)N(4)O(7), the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H⋯(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C—H⋯O hydrogen bonds into chains parallel to [001]. A π–π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure. |
format | Online Article Text |
id | pubmed-5137626 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-51376262016-12-15 Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one Köysal, Yavuz Bülbül, Hakan İlhan, İlhan Özer Akın, Nazenin Dege, Necmi Acta Crystallogr E Crystallogr Commun Research Communications In the molecular structure of the title compound, C(23)H(14)N(4)O(7), the furan, dinitrophenyl and phenyl rings are almost in the same plane (r.m.s. deviation = 0.127 Å), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)° to the three-ring system. A bifurcated intramolecular N—H⋯(O,O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C—H⋯O hydrogen bonds into chains parallel to [001]. A π–π stacking interaction between the benzoyl and dinitrophenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the molecular structure. International Union of Crystallography 2016-11-29 /pmc/articles/PMC5137626/ /pubmed/27980848 http://dx.doi.org/10.1107/S2056989016018600 Text en © Köysal et al. 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Köysal, Yavuz Bülbül, Hakan İlhan, İlhan Özer Akın, Nazenin Dege, Necmi Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one |
title | Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one |
title_full | Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one |
title_fullStr | Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one |
title_full_unstemmed | Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one |
title_short | Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one |
title_sort | crystal structure and computational studies of (3z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3h)-one |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5137626/ https://www.ncbi.nlm.nih.gov/pubmed/27980848 http://dx.doi.org/10.1107/S2056989016018600 |
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