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

[Figure not available: see fulltext.] 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.