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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,...

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Autores principales: Köysal, Yavuz, Bülbül, Hakan, İlhan, İlhan Özer, Akın, Nazenin, Dege, Necmi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
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.
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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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