Structural characterization of benzketozone monohydrate
Umida TillaevaTashkent Pharmaceutical Institute , 100020, Oybek str., 45 , Tashkent , UzbekistanJamshid AshurovInstitute of Bioorganic Chemistry, Uzbekistan Academy of Sciences , 700125, Kh. Abdullaev str., 83 , Tashkent , UzbekistanGulnora TillaevaTashkent Pharmaceutical Institute , 100020, Oybek str., 45 , Tashkent , UzbekistanAbdusamat NabievInstitute of Bioorganic Chemistry, Uzbekistan Academy of Sciences , 700125, Kh. Abdullaev str., 83 , Tashkent , UzbekistanVahobjon Kh. SabirovTashkent State Technical University , 110110, Ulugbek str., 45 , Almalyk , Uzbekistan
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Abstract The structure of benzketozone monohydrate, C 9 H 9 N 3 O 2 S·H 2 O (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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