Crystal structure and computational studies of (3Z)-4-benzoyl-3-[(2,4-dinitrophenyl)hydrazinylidene]-5-phenylfuran-2(3H)-one
| Autor: | İlhan Özer İlhan, Yavuz Köysal, Necmi Dege, Hakan Bülbül, Nazenin Akın |
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| Přispěvatelé: | OMÜ |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
crystal structure
Stereochemistry computational studies Stacking Crystal structure Dihedral angle 010402 general chemistry 010403 inorganic & nuclear chemistry Ring (chemistry) 01 natural sciences Crystal chemistry.chemical_compound Furan General Materials Science π-π interactions furan derivative Crystallography Chemistry Hydrogen bond General Chemistry hydrazione Condensed Matter Physics 0104 chemical sciences QD901-999 Nitro pi-pi interactions |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 72, Iss 12, Pp 1852-1855 (2016) |
| ISSN: | 2056-9890 |
| Popis: | Dege, Necmi/0000-0003-0660-4721; WOS: 000390315400041 PubMed: 27980848 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. |
| Databáze: | OpenAIRE |
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