Density Estimation Method for Individual Compounds from X-Ray Diffraction Analysis of their Solvated Forms

Density Estimation Method for Individual Compounds from X-Ray Diffraction Analysis of their Solvated Forms Full article

Journal

Chemistry of Heterocyclic Compounds
ISSN: 1573-8353 , E-ISSN: 0009-3122

Output data

Year: 2022, Volume: 58, Number: 10, Pages: 539-542 Pages count : 4 DOI: 10.1007/s10593-022-03126-2

Authors

Suponitsky Kyrill Yu. ¹ , Shkineva Tatyana K. ¹ , Dalinger Igor L. ¹

Affiliations

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

Growth of the single crystals by solvent evaporation from solutions is frequently accompanied by the inclusion of solvent molecules into the crystal lattice, preventing direct use of the density obtained from X-ray data for estimation 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.

Suponitsky K.Y. , Shkineva T.K. , Dalinger I.L.
Density Estimation Method for Individual Compounds from X-Ray Diffraction Analysis of their Solvated Forms
Chemistry of Heterocyclic Compounds. 2022. V.58. N10. P.539-542. DOI: 10.1007/s10593-022-03126-2 WOS Scopus OpenAlex

≡ Web of science:	WOS:000875806200004
≡ Scopus:	2-s2.0-85146403515
≡ OpenAlex:	W4307819377