Structural characterization of benzketozone monohydrate-Reference-Cited by-同舟云学术

Structural characterization of benzketozone monohydrate

Published:2022-01-31 Issue:2-3 Volume:77 Page:117-123
ISSN:0932-0776
Container-title:Zeitschrift für Naturforschung B
language:en
Short-container-title:

Author:

Tillaeva Umida¹,Ashurov Jamshid²,Tillaeva Gulnora¹,Nabiev Abdusamat²,Sabirov Vahobjon³

Affiliation:

1. Tashkent Pharmaceutical Institute , 100020, Oybek str., 45 , Tashkent , Uzbekistan

2. Institute of Bioorganic Chemistry, Uzbekistan Academy of Sciences , 700125, Kh. Abdullaev str., 83 , Tashkent , Uzbekistan

3. Tashkent State Technical University , 110110, Ulugbek str., 45 , Almalyk , Uzbekistan

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.

Publisher

Walter de Gruyter GmbH

Subject

General Chemistry

Link

https://www.degruyter.com/document/doi/10.1515/znb-2021-0170/pdf

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