Experimental Electron Density and Neutron Diffraction Studies on the Polymorphs of Sulfathiazole.

ABSTRACT: High resolution X-ray diffraction data on forms I-IV of sulfathiazole and neutron diffraction data on forms II-IV have been collected at 100 K and analyzed using the Atoms in Molecules topological approach. The molecular thermal motion as judged by the anisotropic displacement parameters (adp's) is very similar in all four forms. The adp of the thiazole sulfur atom had the greatest amplitude perpendicular to the five-membered ring, and analysis of the temperature dependence of the adps indicates that this is due to genuine thermal motion rather than a concealed disorder. A minor disorder (∼1-2%) is evident for forms I and II, but a statistical analysis reveals no deleterious effect on the derived multipole populations. The topological analysis reveals an intramolecular S-O···S interaction,

SUBMITTER: Sovago I 

PROVIDER: S-EPMC3963452 | biostudies-literature | 2014 Mar

REPOSITORIES: biostudies-literature