Solving molecular crystal structures from X-ray powder diffraction data: the challenges posed by gamma-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate

J Pharm Sci. 2007 May;96(5):1192-202. doi: 10.1002/jps.20942.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anticonvulsants / chemistry*
  • Carbamazepine / chemistry*
  • Chemistry, Pharmaceutical
  • Chlorothiazide / chemistry*
  • Crystallization
  • Crystallography, X-Ray*
  • Dimethylformamide
  • Diuretics / chemistry*
  • Formamides / chemistry*
  • Hydrogen Bonding
  • Models, Molecular
  • Molecular Conformation
  • Molecular Structure
  • Powder Diffraction*
  • Powders
  • Solvents / chemistry*
  • Synchrotrons
  • Temperature

Substances

  • Anticonvulsants
  • Diuretics
  • Formamides
  • Powders
  • Solvents
  • Carbamazepine
  • Chlorothiazide
  • Dimethylformamide