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Structural characterization of benzketozone monohydrate

  • Umida Tillaeva , Jamshid Ashurov , Gulnora Tillaeva , Abdusamat Nabiev and Vahobjon Sabirov EMAIL logo
Published/Copyright: January 31, 2022
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Zeitschrift für Naturforschung B
From the journal Zeitschrift für Naturforschung B Volume 77 Issue 2-3

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.

Keywords: Benzketozone monohydrate; crystal structure; DFT calculations; Hirshfeld surface analysis
Corresponding author: Vahobjon Sabirov, Tashkent State Technical University, 110110, Ulugbek str., 45, Almalyk, Uzbekistan, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/znb-2021-0170).

Received: 2021-11-16
Accepted: 2022-01-01
Published Online: 2022-01-31
Published in Print: 2022-03-28

© 2022 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/znb-2021-0170
Keywords for this article
Benzketozone monohydrate; crystal structure; DFT calculations; Hirshfeld surface analysis

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Research Articles
  4. Structural and electrochemical properties of the binary silicides Eu5Si3 and EuSi
  5. The solid solution TbNiIn1−xGa x
  6. Structural characterization of benzketozone monohydrate
  7. Synthesis, crystal structure and properties of a 2-D Cd(II) coordination polymer based on ferrocenecarboxylate and 4,4′-bipyridine ligands
  8. Pressure-induced phase transitions and mechanical properties of insensitive high explosive 1,1-diamino-2,2-dinitroethylene
  9. Synthesis of a bifunctional boron-Lewis acid and studies on host-guest chemistry using pyridine and TMPD
  10. Syntheses directed by ionic liquids: structures and properties of six novel lanthanide 1,3,5-benzenetrisbenzoate frameworks
  11. Two new bis(pyridine)-bis(amide)-based copper(II) coordination compounds for the electrochemical detection of trace Cr(VI) and efficient electrocatalytic oxygen evolution
  12. Synthesis, characterization and crystal structure of 4-methoxybenzylidene-based zinc(II) complexes
  13. A Ni(II) coordination polymer with dual electrochemical functions: synthesis, crystal structure, hydrogen evolution reaction and l-ascorbic acid sensing
  14. Tl2[B10H10] und Tl2[B12H12]: Kristallstrukturen, Raman-Spektren und Tl+-Lone-Pair-Lumineszenz im Vergleich
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