The title compound was obtained from the condensation reaction of 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2,4-dinitrophenylhydrazine. The essential part (including all the non-hydrogen atoms except two methyl carbons) of the molecule lies on a mirror plane, which bisects the t-butyl groups.
The title compound, C30H34F2N6O2·2.5H2O, 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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