title: Sulfathiazole polymorphism studied by magic-angle spinning NMR.
abstract: The literature on sulfathiazole polymorphs has many confusions and inconsistencies. These are largely resolved by the distinctive appearance of (13)C magic-angle spinning NMR spectra, which immediately show the number of molecules in the crystallographic asymmetric unit. The spectra presented include those of a newly-recognized form. The assignments of the spectra are established and discussed in relation to such factors as electronic structure of the aromatic ring, second-order quadrupolar effects originating from the nitrogen nuclei, and hydrogen bonding. The results are compared to literature information on the crystal structures. When the amino group acts as a hydrogen bond acceptor, there is a shielding effect on C-4 to the extent of ca. 8 ppm (which should be compared to a further shielding by ca. 10 ppm for sulfathiazole sulfate). The fact that the spectrum of form III is similar to the sum of those of forms IV and V is rationalized in relation to the crystal structures. Some surprising variability of spectra with temperature and with specific sample is reported.
authors.affiliation: Industrial Research Laboratories, University of Durham, South Road, Durham, DH1 3LE, U.K.
authors.forename: D C
authors.initials: DC
authors.lastname: Apperley
authors.forename: R A
authors.initials: RA
authors.lastname: Fletton
authors.forename: R K
authors.initials: RK
authors.lastname: Harris
authors.forename: R W
authors.initials: RW
authors.lastname: Lancaster
authors.forename: S
authors.initials: S
authors.lastname: Tavener
authors.forename: T L
authors.initials: TL
authors.lastname: Threlfall
mesh_terms: D002247:Carbon Isotopes / Q000032:analysis; D003460:Crystallization; D007536:Isomerism; D009682:Magnetic Resonance Spectroscopy; D012996:Solutions; D013059:Spectrum Analysis, Raman; D013432:Sulfathiazoles / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D002247:Carbon Isotopes; D012996:Solutions; D013432:Sulfathiazoles