Article

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

Zeitschrift für Naturforschung Bjournal2022en

ABI

Abstract

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.

Topics

Crystal structures of chemical compounds Crystallography and molecular interactions Nonlinear Optical Materials Research

Identifiers

DOI: 10.1515/znb-2021-0170

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