Solving Molecular Crystal Structures from X-ray Powder Diffraction Data: The Challenges Posed by γ-Carbamazepine and Chlorothiazide N,N,-Dimethylformamide (1/2) Solvate

ABSTRACTThe crystal structures of γ-carbamazepine (P  1¯, Z′ = 4) and chlorothiazide N,N-dimethylformamide solvate (1/2) (P21/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.