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: 19th May 2022, 01:10:27am CEST

 
 
Session Overview
Session
MS-19: Crystal structures of pharmaceutical and organic compounds from electron diffraction
Time:
Monday, 16/Aug/2021:
10:20am - 12:45pm

Session Chair: Ute Kolb
Session Chair: Petr Brazda
Location: Terrace 2A
130 2nd floor

Invited: Enrico Mugnaioli (Italy)Brent Nannega (USA)


Session Abstract

Many drugs are provided as microcrystalline compounds. Their uptake in the body, the optimisation of their effectivity, and the minimisation of side effects is guided by properties of crystal packing and inter-particle interactions. As a consequence, 3D electron crystallography has attracted increasing attention in the characterisation of pharmaceutical and organic compounds. This microsymposium aims to discuss possibilities and future directions of 3D electron crystallography.

For all abstracts of the session as prepared for Acta Crystallographica see PDF in Introduction, or individual abstracts below.


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Presentations
10:20am - 10:25am
ID: 1748 / MS-19: 1
Introduction
Oral/poster

Introduction to session

Ute Kolb, Petr Brázda



10:25am - 10:55am
ID: 1186 / MS-19: 2
Chemical crystallography, crystal structures
Invited lecture to session
MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction
Keywords: MicroED, organic semiconductors, electron diffraction, GIWAXS

Combining MicroED and GIWAXS for determining structure and orientation of organic semiconductor thin films

Brent Nannenga

Arizona State University, Tempe, United States of America



10:55am - 11:25am
ID: 927 / MS-19: 3
Chemical crystallography, crystal structures
Invited lecture to session
MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction
Keywords: electron diffraction, small-molecule organics, pharmaceutical compounds, beam damage, nanomaterials

Strategies for structure solution of small-molecule organics by 3D ED using a small beam

Enrico Mugnaioli1, Iryna Andrusenko1, Mauro Gemmi1, Partha P. Das2, Athanassios Galanis2, Stavros Nicolopoulos2

1Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, Pisa 56127, Italy; 2NanoMEGAS SPRL, Rue Émile Claus 49 bte 9, Brussels1050, Belgium



11:25am - 11:45am
ID: 388 / MS-19: 4
Bursary application
Oral/poster
MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction
Keywords: 3D electron diffraction, automated acquisition, organic crystals, ab initio crystal structure determination

The crystal structure determination of an organic dye with triclinic symmetry by electron diffraction

Sergi Plana Ruiz1,2, Yasar Krysiak3, Joaquim Portillo Serra4, Edith Alig5, Sònia Estradé1, Francesca Peiró1, Ute Kolb2,6

1LENS, MIND/IN2UB, University of Barcelona, Barcelona, Catalonia; 2Institut für Angewandte Geowissenschaften, Technische Universität Darmstadt, Darmstadt, Germany; 3Fyzikální Ústav, Akademie vĕd České Republiky, Prague, Czech Republic; 4NanoMegas SPRL, Brussels, Belgium; 5Institut für Anorganische Chemie und Analytische Chemie, Goethe-Universität Frankfurt, Frankfurt, Germany; 6Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg-Universität Mainz, Mainz, Germany

Bibliography
- “Topochemical reduction of La2NiO3F2: the first Ni-based Ruddlesden-Popper n = 1 T’-type structure and the impact of reduction on magnetic ordering”, K. Wissel, A. M. Malik, S. Vasala, S. Plana-Ruiz, U. Kolb, P. R. Slater, I. da Silva, L. Alf, J. Rohrer & O. Clemens. Chemistry of Materials (2020).
- “Fast-ADT: a fast and automated electron diffraction tomography setup for structure determination and refinement”, S. Plana-Ruiz, Y. Krysiak, J. Portillo, E. Alig, S. Estradé, F. Peiró & U. Kolb. Ultramicroscopy 211 (2020) 112951.
- “Automated electron diffraction tomography – development and applications”, U. Kolb, Y. Krysiak & S. Plana-Ruiz. Acta Cryst. B75 (2019) 463-474.
- “Structural characterization and ab-initio resolution of natural occurring zaccariniite (RhNiAs) by means of Precession Electron Diffraction”, J. R. Rosell, J. Portillo, T. H. Aiglsperger, S. Plana-Ruiz, P. P. Das, J. M. Gonzalvez, T. Trifonov & J. A. Proenza. Microchemical Journal 148 (2019) 130-140.
- “Quasi-Parallel Precession Diffraction: Alignment method for Scanning Transmission Electron Microscopes”, S. Plana-Ruiz, J. Portillo, S. Estradé, F. Peiró, U. Kolb & S. Nicolopoulos. Ultramicroscopy 193 (2018) 39-51.
- “A high-strength silicide phase in a stainless steel alloy designed for wear-resistant applications” – D. Bowden, Y. Krysiak, L. Palatinus, D. Tsivoulas, S. Plana-Ruiz, E. Sarakinou, U. Kolb, D. Stewart & M. Preuss. Nature Communications 9 (2018) 1374.


11:45am - 12:05pm
ID: 259 / MS-19: 5
Bursary application
Oral/poster
MS: Crystal structures of pharmaceutical and organic compounds from electron diffraction
Keywords: aspherical scattering factors, TAAM, electron diffraction, structure refinement

Refinement with multipolar scattering factors

Barbara Gruza, Michał Leszek Chodkiewicz, Paulina Maria Dominiak

Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Poland

Bibliography
[1] Clabbers, MTB; van Genderen, E; Wan, W; Wiegers, EL; Gruene, T; Abrahamsa, JP. (2017). Acta Cryst. D Struct Biol. 73, 738–748.
[2] Jones, CG; Martynowycz, MW; Hattne, J; Fulton, TJ; Stoltz, BM; Rodriguez, JA; Nelson, HM; Gonen, T. (2018). ACS Cent. Sci. 4(11), 1587−1592.
[3] Jarzembska, KN; Dominiak. PM. (2012). Acta Cryst A, A68, 139–147.
[4] Chodkiewicz, ML; Migacz, S; Rudnicki, W; Makal, A; Kalinowski, JA; Moriarty, NW; Grosse-Kunstleve, RW; Afonine, PV; Adams, PD; Dominiak, PM. (2018). J. Appl. Cryst., 51, 193–199.
[5] Dolomanov, OV; Bourhis, LJ; Gildea, RJ; Howard, JAK; Puschmann, H. J. (2009). Appl. Cryst., 42, 339-341.
[6] Midgley, L., Bourhis, L.J., Dolomanov, O., Peyerimhoff, N., Puschmann, H. (2019). https://arxiv.org/abs/1911.08847v1


12:05pm - 12:25pm
ID: 662 / MS-19: 6
Bursary application
Oral/poster
MS: Recent advances in electron crystallography techniques, Analysis of the fine structure in electron diffraction data, Application of electron crystallography to functional materials, Crystal structures of pharmaceutical and organic compounds from electron diffraction
Keywords: GIF, energy-filtered 3D electron diffraction, energy-filtered MicroED, STEM HAADF, crystal tracking

Improving data quality for 3D electron diffraction (3DED) by Gatan Image Filter

Taimin Yang, Hongyi Xu, Xiaodong Zou

Stockholm University, Stockholm, Sweden

Bibliography
[1] Dai, H, Y Shen, T Yang, C Lee, D Fu, A Agarwal, T Le, M Tsapatsis, and ... (2020). Finned zeolite catalysts. Nature Materials (4).
[2] Sheng, X, Y Li, T Yang, B Timmer, T Willhammar, O Cheung, L Li, and ... (2020). Hierarchical micro-reactor as electrodes for water splitting by metal rod tipped carbon nanocapsule self-assembly in carbonized wood. Applied Catalysis B: Environmental (11).
[3] Xu, H, H Lebrette, T Yang, V Srinivas, S Hovmöller, M Högbom, and X Zou (2018). A rare lysozyme crystal form solved using highly redundant multiple electron diraction datasets from micron-sized crystals. Structure (10).
[4] Wang, Y, T Yang, H Xu, X Zou, and W Wan (2018). On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds. Journal of Applied Crystallography (14).
[5] Seo, S, T Yang, J Shin, D Jo, X Zou, and S Hong (2018). Two aluminophosphate molecular sieves built from pairs of enantiomeric structural building units. Angewandte Chemie (3).


12:25pm - 12:45pm
ID: 815 / MS-19: 7
Chemical crystallography, crystal structures
Oral/poster
MS: Crystal chemistry with emerging technology, New trends in pharmaceutical materials, Crystal structures of pharmaceutical and organic compounds from electron diffraction
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: 3D ED, electron diffraction, nano-crystallography, electron diffractometer

3D electron diffraction: a dedicated device for structural elucidation of nanocrystalline particles

Gustavo Santiso-Quinones, Eric Hovestreydt, Arianna E. Lanza, Gunther Steinfeld

ELDICO Scientific AG, 5234 Villigen, Switzerland