title: Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-di-nitro-phen-yl)hydrazinyl-idene]-5-phenyl-furan-2(3H)-one.
abstract: In the mol-ecular structure of the title compound, C23H14N4O7, the furan, di-nitro-phenyl 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 intra-molecular N-H⋯(O,O) hydrogen bond is present. In the crystal, adjacent mol-ecules are linked by C-H⋯O hydrogen bonds into chains parallel to [001]. A π-π stacking inter-action between the benzoyl and di-nitro-phenyl moieties contributes to the crystal packing. Theoretical calculations using DFT(B3YLP) methods were used to confirm the mol-ecular structure.
authors.affiliation: Yesilyurt Demir Celik Vocational School, Ondokuz Mayıs University, TR-55139, Samsun, Turkey.
authors.forename: Yavuz
authors.initials: Y
authors.lastname: Köysal
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, TR-55139, Samsun, Turkey.
authors.forename: Hakan
authors.initials: H
authors.lastname: Bülbül
authors.affiliation: Department of Chemistry, Faculty of Sciences, Erciyes University, 38039, Kayseri, Turkey.
authors.forename: İlhan Özer
authors.initials: İÖ
authors.lastname: İlhan
authors.affiliation: Department of Chemistry, Faculty of Sciences, Erciyes University, 38039, Kayseri, Turkey.
authors.forename: Nazenin
authors.initials: N
authors.lastname: Akın
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, TR-55139, Samsun, Turkey.
authors.forename: Necmi
authors.initials: N
authors.lastname: Dege
keywords: computational studies; crystal structure; furan derivative; hydrazione; π-π inter­actions