| Carmen Guguta |  |
Single crystal diffraction yields a detailed and accurate picture of molecular and crystal structures and is a widely applied technique. For most compounds it is relatively easy to produce crystalline material. However, such material is often not suitable for single-crystal diffraction. Structure determination from diffraction data of microcrystalline powders is therefore an interesting and challenging alternative.
For pharmaceutical industries, structure analysis plays an important role in the development of both drug substances and drug products. It is an essential step in the understanding of physical and chemical properties (like color, melting point, morphology, dissolution kinetics, resorption, physical and chemical stability), structure activity relationships and in the evaluation of polymorphism and hydrate formation. Polymorphism and hydrate formation are particularly important with respect to patenting of drugs. It would be highly desirable to obtain the crystal structures of these crystalline materials in a fast and reliable way, but current methods are often not up to the job.
An other attractive aspect of powder diffraction is the possibility to collect data at varying temperature and humidity. Pharmaceuticals often have the tendency to crystallize in various polymorphs or hydrates as a function of the crystallization medium, temperature and humidity. The possibility to monitor and understand solid-state inter-conversions of polymorphs and hydrates at molecular level is very appealing.
The purpose of my research project is the analysis of the (pseudo) polymorphic behavior of various pharmaceuticals and the development of improved structure determination methods for powder diffraction data.
Rowan group for molecular materials
