Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 02:06:12am CET

Session Overview
MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Sunday, 15/Aug/2021:
2:45pm - 5:10pm

Session Chair: Martin U. Schmidt
Session Chair: Fabia Gozzo
Location: Club D

50 1st floor

Invited: Kenneth Harris (UK), Jim Kaduk (USA)

Session Abstract

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.

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2:45pm - 2:50pm

Introduction to session

Martin U. Schmidt, Fabia Gozzo

2:50pm - 3:20pm

Crystal Structures of Large-Volume Commercial Pharmaceuticals

James A Kaduk1, Ryan L Hodge1, Nicholas C Boaz1, Amy M Gindhart2, Thomas N Banton2

1North Central College, Naperville, United States of America; 2ICDD, Newtown Square, United States of America

3:20pm - 3:50pm

Structure determination from powder X-ray diffraction data augmented by complementary techniques

Kenneth D. M. Harris

School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom

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

Luzia S. Germann1, Mihails Arhangelskis3, Robin S. Stein1, Robert E. Dinnebier2, Tomislav Friščić1

1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland

4:10pm - 4:30pm

Mechanism elucidation of Stepwise dehydration of pharmaceutical hydrate crystals by structure determination from powder diffraction data

Hidehiro Uekusa, Akiko Egami, Hironaga Oyama, Akiko Sekine

Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan

4:30pm - 4:50pm

Structure determination of racemic trichlormethiazide from powder diffraction data

Analio Jose Dugarte Dugarte1, Robert Toro2, Jacco van de Streek3, Jose Antonio Henao2, Graciela Diaz de Delgado1, Jose Miguel Delgado1

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

4:50pm - 5:10pm

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

DECTRIS Ltd., Baden-Daettwil, Switzerland

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