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).

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Session Overview
Session
Poster - 12 Supramolecular: Theory and practice of supramolecular synthons in crystal engineering
Time:
Monday, 16/Aug/2021:
5:10pm - 6:10pm

Session Chair: Alessia Bacchi
Session Chair: Seiji Tsuzuki

 


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Presentations
ID: 1939 / Poster - 12 Supramolecular: 1
Poster session abstracts
Poster

Poster session abstracts

Radomír Kužel



ID: 1597 / Poster - 12 Supramolecular: 2
Chemical crystallography, crystal structures
Poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Polymorphism and structural transformation of organic crystals from synthesis to characterization, New trends in pharmaceutical materials
Keywords: Cocrystal polymorphism; Niflumic acid; Mechanochemistry; Crystal structure

Conformational polymorphism of a pharmaceutical cocrystal involving niflumic acid and caffeine

Duane Choquesillo-Lazarte1, Carolina Alarcón-Payer2, Cristóbal Verdugo-Escamilla1, Milena Di Crisci1, Jaime Gómez-Morales1, Alicia Domínguez-Martín3

1Laboratorio de Estudios Cristalográficos, IACT, CSIC, Armilla (Granada), Spain; 2Hospital Universitario Virgen de las Nieves, Granada, Spain; 3Department of Inorganic Chemistry, University of Granada, Granada, Spain

External Resource:
Video Link


ID: 1624 / Poster - 12 Supramolecular: 3
Chemical crystallography, crystal structures
Oral/poster
MS: Crystal structure prediction, Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Keywords: Halogen bond, sulfonyl Schiff bases, X-ray diffraction, Hirshfeld surface, DFT studies

Crystal structure studies, computational analysis, and hydrogen bonding attributes of halogen bonded sulfonyl Schiff bases

KARTHIK KUMARA1,2, Nani Shankar V. Harohally3, Lokanath N. K.2

1Department of Physics, School of Sciences-I, JAIN ( deemed to be University), Bangalore 560011, India.; 2Department of Studies in Physics, Manasagangotri, University of Mysore, Mysuru 570 006, India.; 3Department of Spice and Flavor Science, CSIR-CFTRI, Mysuru 570020, India.



ID: 1599 / Poster - 12 Supramolecular: 4
Chemical crystallography, crystal structures
Poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Keywords: Cocrystal, ethenzamide, polyphenols, mechanochemistry

Cocrystals of ethenzamide with polyphenols: Solid state characterization and preliminary evaluation of biopharmaceutical parameters.

Francisco Javier Acebedo-Martínez1, Carolina Alarcón-Payer2, Jaime Gómez-Morales1, Alicia Domínguez-Martín3, Duane Choquesillo-Lazarte1

1Laboratorio de Estudios Cristalográficos, IACT, CSIC, Armilla (Granada), Spain; 2Hospital Universitario Virgen de las Nieves, Granada, Spain; 3Department of Inorganic Chemistry, University of Granada, Granada, Spain

External Resource:
Video Link


ID: 313 / Poster - 12 Supramolecular: 5
Bursary application
Oral/poster
MS: Non-covalent interactions in crystal engineering, Application of electron crystallography to functional materials
Posters only: Crystallography in industry and applied sciences, Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: Dio-hosts, separation, lutidine isomers.

Separation of Lutidine Isomers by Selective Enclathration

Jacky Sorrel Bouanga Boudiombo1, Hong Su1, Neil Ravenscroft1, Susan Bourne1, Edwin Weber2, Luigi Nassimbeni1

1University of Cape Town, Cape Town, South Africa; 2Institut für Organische Chemie, TU Bergakademie Freiberg, Leipziger Straße 29, D-09596 Freiberg/Sachs, Germany

Bibliography
1.Separation and Resolution of Methylcyclohexanones by Enclathration with Deoxycholic Acid
Jacky S. Bouanga Boudiombo, Hong Su, Neil Ravenscroft, Susan A. Bourne and Luigi R. Nassimbeni
Crystal Growth & Design, 2019, 19, 7, 3962-3968

2.Preferential enclathration of lutidine isomers by diol-hosts
Jacky S. Bouanga Boudiombo, Hong Su, Neil Ravenscroft, Susan A. Bourne, Edwin Weber,
and Luigi R. Nassimbeni
Journal of Molecular Structure, 2019, 1181, 636-644.

3.Salts of mefenamic acid with amines: structure, thermal stability, desolvation and solubility
Bouanga Boudiombo JS, Jacobs A.
Journal of pharmaceutical sciences: 2018,107, 12, 3014-3021.

4.Separation of lutidine isomers by selective enclathration.
Jacky S. Bouanga Boudiombo, Hong Su, Susan A. Bourne, Edwin Weber and Luigi R. Nassimbeni.
Crystal growth and Design, 2018, 18, 4, 2620-2627

5. Separation of trimethoxybenzene isomers by bile acids.
Jacky S. Bouanga Boudiombo, Hong Su, Susan A. Bourne and Luigi R. Nassimbeni
Crystal growth and Design, 2018, 18, 424−430

6. Solvates of selected fenamic acids with substituted pyridines structure, thermal stability and desolvation.
Bouanga Boudiombo JS, Jacobs A.
Acta Crystallographica Section B: structural science, crystal engineering and materials,
2016,B72, 836-845
External Resource:
Video Link


ID: 1684 / Poster - 12 Supramolecular: 6
Chemical crystallography, crystal structures
Poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: Osme Bond, Sigma-hole, noncovalent interactions

Osme bond: anisotropic distribution of electron density in action

Andrea Pizzi1, Andrea Daolio1, Miriam Calabrese1, Giancarlo Terraneo1, Antonio Frontera2, Giuseppe Resnati1

1Politecnico di Milano, Milano, Italy; 2Universitat de les Illes Balears

External Resource:
Video Link


ID: 1714 / Poster - 12 Supramolecular: 7
Chemical crystallography, crystal structures
Oral/poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Non-covalent interactions in crystal engineering
Keywords: aromatic molecules, infinite stacking, halogen...halogen contacts, packing energy, Cambridge Structural Database

Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics

Olga V. Grineva

Chemistry Department of Moscow M. V. Lomonosov State University, Moscow, Russia

External Resource:
Video Link


ID: 1691 / Poster - 12 Supramolecular: 8
Chemical crystallography, crystal structures
Poster
MS: Theory and practice of supramolecular synthons in crystal engineering
Posters only: Chemical crystallography, crystal structures (if it does not fit to any specific topics)
Keywords: Pillar[n]pyridiniums, p-sulfonatocalix[4]arene, supramolecular chemistry, host-guest, complexes.

Electrostatic self-assembly of organic crystals from charged macrocycles

Kateryna Kravets, Mykola Kravets, Volodymyr Sashuk, Oksana Danylyuk

Institute of Physical Chemistry Polish Academy of Sciences, Warsaw, Poland

External Resource:
Video Link


ID: 1042 / Poster - 12 Supramolecular: 9
Chemical crystallography, crystal structures
Oral/poster
MS: Theory and practice of supramolecular synthons in crystal engineering, Stimuli-responsive crystalline compounds, Non-covalent interactions in crystal engineering
Keywords: Spin-crossover, Crystal engineering, Transition, Responsive, Design

Crystal engineering concepts in the design and synthesis of a series of novel, structurally related spin-crossover materials, characterized by variable temperature single crystal X-ray diffraction.

Lee Terence Birchall, Helena Shepherd

School of Physical Sciences, Ingram Building, University of Kent, Canterbury, CT2 7NH

External Resource:
Video Link


ID: 882 / Poster - 12 Supramolecular: 10
Bursary application
Oral/poster
MS: Crystal chemistry with emerging technology, Crystallographic approaches for designing new framework materials (including post-synthetic modification), Crystallization mechanisms of small molecule systems
Keywords: crystal structures; X-ray diffraction; Raman; Infrared; DFT; barium dihydrogenomonophosphate

Synthesis, Crystal Structure, Vibrational Study and DFT Computation of Barium Dihydrogenomonophosphate Ba(H2PO4)2

Rachida Oubouaza1, Mark Benson2, Jakub Wojciechowski3, Samir Chtita4, Malika Tridane5, Said Belaaouad6

1Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;; 2Institute of General and Ecological Chemistry, Łód´z University of Technology, 116 Zeromskiego St., 90-924 Lodz, Poland; 3Department of Chemistry, University of Liverpool, CrownStreet, Liverpool L697ZD, UK;; 4Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;; 5Regional Center of the education and training trades Anfa Bd BirAnzarane Casablanca. Morocco;; 6Laboratory of chemistry-physics of materials LCPM, Faculty of Sciences Ben M’Sik, B.P7955, Hassan II University of Casablanca, Morocco;

Bibliography
Oubouaza, R.; Marouani, H.; Zerraf, S.; Belhabra, M.; Ouasri, A.; Tridane, M.; Belaaouad, S. Chemical preparations, crystal data for monophosphates and condensed phosphates associated to strontium and IR studies of their anions. IJETER 2020, 8, 6587–6598
23.Oubouaza,R.;Benson,M.;Wojciechowski,J.;Chtita,S.;Tridane, M.; Belaaouad, S. 1.Synthesis, Crystal Structure, Vibrational Study and DFT Computation of Barium Dihydrogenomonophosphate Ba(H2PO4).BRIAC 2021 (In progress)
External Resource:
Video Link


ID: 669 / Poster - 12 Supramolecular: 11
Bursary application
Oral/poster
MS: Theory and practice of supramolecular synthons in crystal engineering
Keywords: σ-Hole, Non-covalent interaction, Tetrel bond

Tetrel bond: dipyridyl methylene as a donor site

Andrea Daolio, Andrea Pizzi, Giuseppe Resnati, Miriam Calabrese

Politecnico di Milano, Torino, Italy

Bibliography
[1] Daolio, A. Scilabra, P., Terraneo, G. & Resnati, G., C(sp3) atoms as tetrel bond donors: A crystallographic survey, Coord. Chem. Rev. (2020) 413: 213-265
[2] Daolio A., Wieduwilt E., Genoni A., Terraneo G., Resnati G., Manuscript in preparation
[3] Vijith K., Scilabra P., Politzer P., Terraneo G., Daolio A., Fernandez- Palacio F., Murray J. S., Resnati G., Tetrel and Pnictogen Bonds Complement Hydrogen and Halogen Bonds in Framing the Interactional Landscapeof Barbituric Acids, Cryst. Growth Des.2021, 21, 1, 642–652
External Resource:
Video Link


ID: 418 / Poster - 12 Supramolecular: 12
Bursary application
Oral/poster
MS: Theory and practice of supramolecular synthons in crystal engineering
Keywords: σ-hole interactions, tetrel bond, supramolecular synthon

The N-methylammonium moiety: A tetrel bond donor site

Andrea Daolio1, Giancarlo Terraneo1, Alessandro Genoni2, Giuseppe Resnati1

1Politecnico di Milano, Milano, Italy; 2Université de Lorraine, Vandoeuvre-lès-Nancy, France

Bibliography
Vijith Kumar, Patrick Scilabra, Peter Politzer, Giancarlo Terraneo, Andrea Daolio, Francisco Fernandez-Palacio, Jane S Murray, Giuseppe Resnati
Tetrel and Pnictogen Bonds Complement Hydrogen and Halogen Bonds in Framing the Interactional Landscape of Barbituric Acids. Cryst. Growth Des. 2020, 12, 642-652.

Andrea Daolio, Patrick Scilabra, Maria Enrica Di Pietro, Chiara Resnati, Kari Rissanen, Giuseppe Resnati
Binding motif of ebselen in solution: chalcogen and hydrogen bonds team up. New J. Chem. 2020, 44, 20697-20703

Giorgio Volpi, Emanuele Priola, Claudio Garino, Andrea Daolio, Roberto Rabezzana, Paola Benzi, Alessia Giordana, Eliano Diana, Roberto Gobetto
Blue fluorescent zinc (II) complexes based on tunable imidazo [1, 5-a] pyridines. Inorg. Chem. Acta. 2020, 509, 119662.

Jing‐Xiang Lin, Andrea Daolio, Patrick Scilabra, Giancarlo Terraneo, Hongfan Li, Giuseppe Resnati, Rong Cao
The Relevance of Size Matching in Self‐assembly: Impact on Regio‐and Chemoselective Cocrystallizations. Chem. –Eur. J. 2020 26, 11701-11704.

Andrea Daolio, Patrick Scilabra, Giancarlo Terraneo, Giuseppe Resnati.
C(sp3) atoms as tetrel bond donors: A crystallographic survey. Coordination Chemistry Reviews 2020, 413, 213265.

Patrick Scilabra, Giancarlo Terraneo, Andrea Daolio, Alberto Baggioli, Antonino Famulari, Cesar Leroy, David L Bryce, Giuseppe Resnati.
4, 4’-Dipyridyl dioxide∙ SbF3 Co-crystal: Pnictogen Bond Prevails over Halogen and Hydrogen Bonds in Driving Self-assembly. Crystal Growth and Design 2019, 20, 2, 916-922.
External Resource:
Video Link


 
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