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  • Title: Solving molecular crystal structures from X-ray powder diffraction data: the challenges posed by gamma-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate.
    Author: Fernandes P, Shankland K, Florence AJ, Shankland N, Johnston A.
    Journal: J Pharm Sci; 2007 May; 96(5):1192-202. PubMed ID: 17455337.
    Abstract:
    The crystal structures of gamma-carbamazepine (P1, Z' = 4) and chlorothiazide N,N-dimethylformamide solvate (1/2) (P2(1)/c, Z' = 2) have been determined from synchrotron and laboratory X-ray powder diffraction data, respectively, using simulated annealing. Both structures represent a significant challenge for global optimization and the successful solutions and subsequent refinements highlight the ever-expanding range of applicability of powder diffraction to structural problems of pharmaceutical relevance.
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