Title of article :
Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one
Author/Authors :
Köysal, Yavuz Yesilyurt Demir Celik Vocational School - Ondokuz Mayıs University, Turkey , Bülbül, Hakan Department of Physics - Faculty of Arts and Sciences - Ondokuz Mayıs University, Turkey , İlhan, İlhan Özer Department of Chemistry - Faculty of Sciences - Erciyes University, Turkey , Akın, Nazenin Department of Chemistry - Faculty of Sciences - Erciyes University, Turkey , Dege, Necmi Department of Physics - Faculty of Arts and Sciences - Ondokuz Mayıs University, Turkey
Abstract :
In the molecular structure of the title compound, C23H14N4O7, 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.
Keywords :
π-π interactions. , crystal structure , computational studies , furan derivative , hydrazione
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
