Crystal structure, Hirshfeld surface analysis and DFT study of (5E,5'E,6Z,6'Z)-6,6'-[ethane-1,2-diylbis(azanylylidene)]bis{5-[2-(4-fluorophenyl)- hydrazono]-3,3-dimethylcyclohexanone} 2.5-hydrate

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Kurbanova M. M., Faizi M. S. H., Cinar E. B., Jamal A., Çemberci M., Sadigova A., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE, vol.79, pp.297-312, 2023 (ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 79
  • Publication Date: 2023
  • Doi Number: 10.1107/s2056989023001895
  • Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE
  • Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
  • Page Numbers: pp.297-312
  • Keywords: crystal structure, condensation, crystal packing, density functional theory, Hirshfeld surface analysis, hydrogen bonding., CYCLOADDITION, NMR
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The title compound, C30H34F2N6O2.2.5H(2)O, was obtained by condensation of 2-[2-(4-fluorophenyl)hydrazono]-5,5-dimethylcyclohexan-1,3-dione with ethylenediamine in ethanol and crystallized as a 1:2.5 hydrate in space group C2/c. The two independent molecules, with approximate crystallographic C-2 symmetries, have different conformations and packing environments, are stabilized molecules. A Hirshfeld surface analysis showed that H...H contacts make by far the largest (48-50%) contribution to the crystal packing. From DFT calculations, the LUMO-HOMO energy gap of the molecule is 0.827 eV.