Abstract
Abstract The structure of benzketozone monohydrate, C9H9N3O2S·H2O (BKZ), was studied by single-crystal X-ray diffraction, quantum chemical (DFT) and IR spectroscopy methods. The nitrogen atoms of the amino and imine groups of the thiosemicarbazide fragment are stabilized in the cis-configuration. The bond length N–C in the thiosemicarbazide group is unusually short (1.306(3) Å) as a result of the p,π-conjugation in that group. The hydrogen bonds and other weak interactions are studied by Hirshfeld surface calculations. The geometrical parameters of the structures were optimized by density functional theory.
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