ROUTINE AB-INITIO STRUCTURE DETERMINATION OF CHLOROTHIAZIDE BY X-RAY-POWDER DIFFRACTION USING OPTIMIZED DATA-COLLECTION AND ANALYSIS STRATEGIES

The likelihood of solving crystal structures from powder diffraction d ata is greatly enhanced if data collection and analysis strategies can be designed to effectively remove Bragg peak overlap. In this way, ac curate normalised structure factors of essentially single-crystal qual ity are obtained. Such strategies are illustrated here with the db ini tio solution, from powder diffraction data using traditional direct me thods, of the clinically used diuretic compound chlorothiazide. The st ructure solution is outstanding in that, despite the non-centrosymmetr ic, triclinic symmetry, all 17 non-hydrogen atom positions are clearly visible in the E-map generated from the top direct methods solution.