title: Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data.
abstract: The compounds chlorothiazide and hydrochlorothiazide (crystalline form II) have been studied in their fully hydrogenous forms by powder neutron diffraction on the GEM diffractometer. The results of joint Rietveld refinement of the structures against multi-bank neutron and single-bank X-ray powder data are reported and show that accurate and precise structural information can be obtained from polycrystalline molecular organic materials by this route.
authors.affiliation: ISIS Facility, STFC, Rutherford Appleton Laboratory, Chilton OX11 0QX, England.
authors.forename: Charlotte K
authors.initials: CK
authors.lastname: Leech
authors.forename: Francesca P A
authors.initials: FP
authors.lastname: Fabbiani
authors.forename: Kenneth
authors.initials: K
authors.lastname: Shankland
authors.forename: William I F
authors.initials: WI
authors.lastname: David
authors.forename: Richard M
authors.initials: RM
authors.lastname: Ibberson
mesh_terms: D002740:Chlorothiazide / Q000737:chemistry*; D006852:Hydrochlorothiazide / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009502:Neutrons; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: D006852:Hydrochlorothiazide; D002740:Chlorothiazide