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From concept to crystals via prediction: multi‐component organic cage pots by social self‐sorting

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Title: From concept to crystals via prediction: multi‐component organic cage pots by social self‐sorting
Authors: Jelfs, K
Greenaway, RL
Santolini, V
Pulido, A
Little, MA
Alston, BM
Briggs, ME
Day, GM
Cooper, AI
Item Type: Journal Article
Abstract: We describe the a priori computational prediction and realization of multi‐component cage pots, starting with molecular predictions based on candidate precursors through to crystal structure prediction and synthesis using robotic screening. The molecules were formed by the social self‐sorting of a tri‐topic aldehyde with both a tri‐topic amine and di‐topic amine, without using orthogonal reactivity or precursors of the same topicity. Crystal structure prediction suggested a rich polymorphic landscape, where there was an overall preference for chiral recognition to form heterochiral rather than homochiral packings, with heterochiral pairs being more likely to pack window‐to‐window to form two‐component capsules. These crystal packing preferences were then observed in experimental crystal structures.
Issue Date: 4-Nov-2019
Date of Acceptance: 10-Sep-2019
URI: http://hdl.handle.net/10044/1/74607
DOI: https://dx.doi.org/10.1002/ange.201909237
ISSN: 1433-7851
Publisher: Wiley
Start Page: 16421
End Page: 16427
Journal / Book Title: Angewandte Chemie International Edition
Volume: 131
Issue: 45
Copyright Statement: © 2019 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim. This is the accepted version of the article, which has been published in final form at https://dx.doi.org/10.1002/ange.201909237
Sponsor/Funder: The Royal Society
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (EPSRC)
Commission of the European Communities
The Royal Society
Funder's Grant Number: UF120469
EP/M017257/1
EP/N004884/1
EP/P005543/1
758370
URF\R\180012
Keywords: Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
crystal engineering
crystal structure prediction
molecular design
porous organic cages
self-sorting
MOLECULES
LANDSCAPES
GASES
crystal engineering
crystal structure prediction
molecular design
porous organic cages
self-sorting
Organic Chemistry
03 Chemical Sciences
Publication Status: Published
Embargo Date: 2020-09-10
Online Publication Date: 2019-09-10
Appears in Collections:Chemistry
Faculty of Natural Sciences



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