Anisotropic lattice contraction in pharmaceuticals: the influence of cryo-crystallography on calculated powder diffraction patterns

J Pharm Sci. 2006 Apr;95(4):821-7. doi: 10.1002/jps.20442.

Abstract

The following article examines the influence of thermal expansion on X-ray powder diffraction patterns. With the increasing percentages of structures that are being solved using low-temperature data sets and the nearly exclusive collection of room-temperature experimental datasets by X-ray powder diffraction, considerable discrepancies are observed when comparing calculated powder diffraction patterns to experimental patterns. Such comparisons are extremely valuable to solid-state pharmaceutical scientists attempting to identify crystal forms of active pharmaceutical ingredients and excipient components of formulations. In this study, fluoxetine HCl, raloxifene HCl, and olanzapine are examined and serve as practical laboratory examples. The observations are supported through analysis of data presented in the Cambridge Structural Database to help assess the extent and potential impact of this problem.

Publication types

  • Comparative Study

MeSH terms

  • Anisotropy
  • Benzodiazepines / chemistry
  • Chemistry, Pharmaceutical
  • Crystallography, X-Ray*
  • Databases, Factual
  • Fluoxetine / chemistry
  • Models, Molecular
  • Olanzapine
  • Pharmaceutical Preparations / chemistry*
  • Raloxifene Hydrochloride / chemistry
  • Selective Estrogen Receptor Modulators / chemistry
  • Selective Serotonin Reuptake Inhibitors / chemistry
  • Temperature*

Substances

  • Pharmaceutical Preparations
  • Selective Estrogen Receptor Modulators
  • Serotonin Uptake Inhibitors
  • Fluoxetine
  • Benzodiazepines
  • Raloxifene Hydrochloride
  • Olanzapine