XXV General Assembly and Congress of the
International Union of Crystallography - IUCr 2021
August 14 - 22, 2021 | Prague, Czech Republic
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: 13th June 2024, 05:36:02am CEST
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Session Overview |
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 | ||
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
ID: 1741 / MS-11: 1 Introduction Oral/poster Introduction to session 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 1North Central College, Naperville, United States of America; 2ICDD, Newtown Square, United States of America 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 School of Chemistry, Cardiff University, Cardiff CF10 3AT, Wales, United Kingdom 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 1McGill University, Montreal, Canada; 2Max Planck Institute for Solid State Research, Stuttgart, Germany; 3University of Warsaw, Warsaw, Poland 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 Department of Chemistry, Tokyo Institute of Technology, Tokyo, Japan 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 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. 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 DECTRIS Ltd., Baden-Daettwil, Switzerland |
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