DENSITY ESTIMATION METHOD FOR INDIVIDUAL COMPOUNDS FROM X-RAY DIFFRACTION ANALYSIS OF THEIR SOLVATED FORMS

Authors

  • Кирилл Ю. Супоницкий N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow 119991, Russia
  • Татьяна К. Шкинева N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow 119991, Russia
  • Игорь Л. Далингер N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow 119991, Russia

DOI:

https://doi.org/10.1007/6913

Keywords:

pyrazole, tetrazole, triazole, furazan, quantum-chemical calculations, crystal hydrate, X-ray structural analysis.

Abstract

The preparation of single crystals by solvent evaporation from solutions is frequently accompanied by the inclusion of solvent molecules in the crystal lattice, preventing direct use of X-ray structural analysis for determining the density during the evaluation of key physicochemical properties. In this work, we propose a method for estimating the density of individual compounds obtained as solvates on the basis of X-ray structural data and the analysis of atomic volumes. This method was verified on a series of nitrogen-containing heterocyclic compounds.

Author Biographies

Кирилл Ю. Супоницкий, N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow 119991, Russia

научный сотрудник

Татьяна К. Шкинева, N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow 119991, Russia

научный сотрудник

Игорь Л. Далингер, N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky Ave., Moscow 119991, Russia

ведущий научный сотрудник, д.х.н.

Published

2022-10-21