Crystal Structure, Hirshfeld Surface Analysis and DFT Study of (5E,5'E,6Z,6 Hydrazono]-3,3 2.5-Hydrate

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.