Structure determination from conventional powder diffraction data: application to hydrates, hydrochloride salts, and metastable polymorphs

J Pharm Sci. 2000 Jul;89(7):958-66. doi: 10.1002/1520-6017(200007)89:7<958::AID-JPS14>3.0.CO;2-S.

Abstract

Recent advances in crystallographic computing have made it possible to solve by powder diffraction methods structures that have not been possible to solve by single-crystal methods. Although there is vast improvement in the quality of data obtained from high-intensity synchrotron radiation, we found that surprisingly reliable results can be obtained from conventional laboratory sources. In this article we examine the application of Monte Carlo/simulated annealing methods for the determination of structures ranging in complexity from 9 to 15 degrees of freedom. We re-determine the structures of papaverine hydrochloride and erythromycin A dihydrate by the powder diffraction method and compare the structures to those determined by single-crystal diffraction methods. The structure of a metastable polymorphic form of acetohexamide, form B, is solved and examined spectroscopically. Its structure has not previously been solved by single-crystal techniques because of the small size of its crystals.

MeSH terms

  • Acetohexamide / chemistry
  • Chemistry, Pharmaceutical*
  • Crystallography, X-Ray*
  • Erythromycin / chemistry
  • Hypoglycemic Agents / chemistry
  • Magnetic Resonance Spectroscopy
  • Molecular Conformation
  • Monte Carlo Method
  • Papaverine / chemistry
  • Phosphodiesterase Inhibitors / chemistry
  • Powders / chemistry*
  • Solutions
  • Spectrophotometry, Infrared
  • Spectroscopy, Fourier Transform Infrared

Substances

  • Hypoglycemic Agents
  • Phosphodiesterase Inhibitors
  • Powders
  • Solutions
  • Erythromycin
  • Papaverine
  • Acetohexamide