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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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Detalles Bibliográficos
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
Descripción
Sumario: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.