Acta Crystallographica Section B

Structural Science

Volume 64, Part 1 (February 2008)

research papers


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Acta Cryst. (2008). B64, 101-107    [ doi:10.1107/S010876810705687X ]

Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data

C. K. Leech, F. P. A. Fabbiani, K. Shankland, W. I. F. David and R. M. Ibberson

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.

Keywords: neutron powder diffraction; thiazides; diuretic agents.

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