| Session | ||
MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Invited: Kenneth Harris (UK), Jim Kaduk (USA) | ||
| Session Abstract | ||
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Chemico-physical properties of solid organic compounds considerably depend on their crystal structures. The microsymposium offers a platform of discussion on the improvement of existing methodologies of ab-initio structure solutions applied to organic compounds and the development of new ones. Examples of applications using powder diffraction data (X-rays, neutrons and electron powder diffraction) will be given, mainly in the field of pharmaceuticals, but also other organic compounds such as agrochemicals, organic pigments and proteins. Related topics such as detection and quantification of polymorphic forms with powder diffraction data are also covered. For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below. | ||
| Introduction | ||
| Presentations | ||
2:45pm - 2:50pm
Introduction to session 2:50pm - 3:20pm
Crystal Structures of Large-Volume Commercial Pharmaceuticals 1North Central College, Naperville, United States of America; 2ICDD, Newtown Square, United States of America External Resource: https://www.xray.cz/iucrv/vidp.asp?id=115
3:20pm - 3:50pm
Structure determination from powder X-ray diffraction data augmented by complementary techniques School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom External Resource: https://www.xray.cz/iucrv/vidp.asp?id=116
3:50pm - 4:10pm
Monitoring polymorphic transition of a cocrystal to a salt using time-resolved X-ray powder diffraction and solid-state nuclear magnetic resonance spectroscopy 1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=116
4:10pm - 4:30pm
Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan External Resource: https://www.xray.cz/iucrv/vidp.asp?id=118
4:30pm - 4:50pm
Structure determination of racemic trichlormethiazide from powder diffraction data 1Laboratorio de Cristalografía-LNDRX, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Merida, Venezuela, Bolivarian Republic of; 2Grupo de Investigación en Química Estructural (GIQUE), Escuela de Química, Facultad de Ciencias, Universidad Industrial de Santander, Bucaramanga, Colombia; 3Avant-garde Materials Simulation, Alte Str. 2, D-79249 Merzhausen, Germany External Resource: https://www.xray.cz/iucrv/vidp.asp?id=119
4:50pm - 5:10pm
Difficult structures of organic molecules and how to solve them DECTRIS Ltd., Baden-Daettwil, Switzerland External Resource: https://www.xray.cz/iucrv/vidp.asp?id=120
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