Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one

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Köysal Y., Bülbül H., İLHAN İ. Ö., Akin N., DEGE N.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.72, ss.1852-1861, 2016 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 72
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1107/s2056989016018600
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.1852-1861
  • Anahtar Kelimeler: crystal structure, computational studies, furan derivative, hydrazione, pi-pi interactions, CYCLIC OXALYL COMPOUNDS, EQUILIBRIUM GEOMETRIES, HETEROCYCLES, REARRANGEMENT, NUCLEOPHILES, DENSITY
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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 angstrom), with the benzoyl ring inclined by a dihedral angle of 56.4 (1)degrees to the three-ring system. A bifurcated intramolecular N-H center dot center dot center dot(O, O) hydrogen bond is present. In the crystal, adjacent molecules are linked by C-H center dot center dot center dot O hydrogen bonds into chains parallel to [001]. A pi-pi 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.