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: 28th Mar 2024, 11:17:33am CET

 
 
Session Overview
Session
MS-11: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Time:
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.


Introduction
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Presentations
2:45pm - 2:50pm
ID: 1741 / MS-11: 1
Introduction
Oral/poster

Introduction to session

Martin U. Schmidt, Fabia Gozzo



2:50pm - 3:20pm
ID: 631 / MS-11: 2
Chemical crystallography, crystal structures
Invited lecture to session
MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Keywords: pharmaceutical, powder diffraction, Rietveld refinement, density functional theory

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

External Resource:
Video Link


3:20pm - 3:50pm
ID: 1371 / MS-11: 3
Methods and instruments
Invited lecture to session
MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Keywords: Powder X-ray Diffraction; Structure Determination; Solid-state NMR; DFT Calculations; 3D Electron Diffraction

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

External Resource:
Video Link


3:50pm - 4:10pm
ID: 999 / MS-11: 4
Chemical crystallography, crystal structures
Oral/poster
MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Keywords: Cocrystals, polymorphism, supramolecular tautomerism, Polymorphic transition, time-resolved monitoring

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

External Resource:
Video Link


4:10pm - 4:30pm
ID: 736 / MS-11: 5
Chemical crystallography, crystal structures
Oral/poster
MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Keywords: Structure Determination from Powder X-ray Diffraction data; dehydration; crystal structure, pharmaceutics; quantum mechanics

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

External Resource:
Video Link


4:30pm - 4:50pm
ID: 180 / MS-11: 6
Bursary application
Poster
MS: Polymorphism and structural transformation of organic crystals from synthesis to characterization, Non-covalent interactions in crystal engineering, Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Posters only: Materials and minerals (if it does not fit to any specific topics), Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: Powder diffraction; structure determination; trichlormethiazide; DASH; Topas-Academic

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

Bibliography
1.A.J. Dugarte Dugarte. “Caracterización Estructural de posibles polimorfos del Fluconazol y Clotrimazol y algunos de sus Derivados Metálicos”. Licenciado degree thesis. Thesis advisers: J.M. Delgado, G. Díaz de Delgado. Defended 27 of Julyof 2015.

2.E. Chalbaud-Mogollón, P. Serena, A. Dugarte, M. Pernía-Rojas, J. Bracho, J. Bloem, L. Mogollón. “Creación de una red de divulgación sobre nanotecnología a través de redes sociales y una catedra itinerante de nanotecnología”. VI Taller Iberoamericano de Enseñanza de la Física Universitaria. 2012.

3.A. Dugarte, J. Contreras, G. Díaz de Delgado, J. M. Delgado. J. L. Pinto, J. A. Henao. “X-ray powder diffraction data of the antifungal agents Clotrimazole and Fluconazole” Powder Diffraction, 2014, 29(3), 289-294. DOI:10.1017/S0885715613001425.

4.A. Dugarte, J. Contreras, G. Díaz de Delgado, M. Delgado, I. Molina-Molina, C. Power.“Sobre la estructura del semiconductor TlInS2”. Rev. LatinAm. Metal. Mat. 2016, 36(1).

5.J. Zerpa, P. Rodríguez, G. Márquez, A. Dugarte, J. Delgado, J. Contreras, C. Lugo, M. Villarroel, H. Del Castillo, F.Imbert. “Caracterización estructural mediante difracción de rayos X de polvo de la zeolita Beta: un análisis por el método Le Bail”. Avances en Química 2018, 13(2), 45-48.

6.A. Dugarte, J. van de Streek, A. dos Santos, L. Daemen, A.A. Puretzky, G. Díazde Delgado, J.M. Delgado, “Structure determination of oxamic acid from laboratory powder X-Ray diffraction data and energy minimization by DFT-D”. Journal of Molecular Structure, 2019, 1177, 310-316. DOI: 10.1016/j.molstruc.2018.09.089.
External Resource:
Video Link


4:50pm - 5:10pm
ID: 592 / MS-11: 7
Chemical crystallography, crystal structures
Oral/poster
MS: Ab initio powder structure analysis for polymorphism and phase transformation studies with pharmaceutical applications
Keywords: Charge flipping, radiation sensitivity, structure determination

Difficult structures of organic molecules and how to solve them

Marcus Müller, Dubravka Sisak Jung

DECTRIS Ltd., Baden-Daettwil, Switzerland

External Resource:
Video Link


 
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