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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
The title compound, C(30)H(34)F(2)N(6)O(2)·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 cryst...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10088313/ https://www.ncbi.nlm.nih.gov/pubmed/37057023 http://dx.doi.org/10.1107/S2056989023001895 |
Sumario: | The title compound, C(30)H(34)F(2)N(6)O(2)·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 by intramolecular N—H⋯N hydrogen bonds and linked by O—H⋯O hydrogen bonds involving the water 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. |
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