Supporting Data for Pharmaceutical Polymorph Control in a Drug-Mimetic Supramolecular Gel

Thompson, Hugh P. G. (University of Cambridge, UK); Damodaran, Krishna K. (University of Iceland, Iceland); Foster, Jonathan A. (Sheffienld University, UK); Steed, Jonathan W. (Durham University, UK); Day, Graeme M. (Southampton University, UK); Maurin, Antoine (Durham University, UK); Cuestra, Jenifer (Durham University, UK); Cameron, Gary S. (Durham University, UK)

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Supporting Data for Pharmaceutical Polymorph Control in a Drug-Mimetic Supramolecular Gel Open Access

We report the synthesis of a bis(urea) gelator designed to specifically mimic the chemical structure of the highly polymorphic drug substance ROY. Crystallization of ROY from toluene gels of this gelator results in the formation of the metastable red form instead of the thermodynamic yellow polymorph. In contrast, all other gels and solution control experimetns give the yellow form. Conformational and crystal structure prediction methods have been used to propose the structure of the gel and shows that the templation of the red form by the targetted gel results from conformational matching of the gelator to the ROY substrate coupled with overgorwth of ROY onto the the local periodic structure of the gel fibres

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Resource type: Dataset
Contributors: Creator: Foster, Jonathan A. ¹
Data collector: Foster, Jonathan A. ¹
Creator: Damodaran, Krishna K. ²
Data collector: Damodaran, Krishna K. ²
Creator: Maurin, Antoine ³
Data collector: Maurin, Antoine ³
Creator: Day, Graeme M. ⁴
Data collector: Day, Graeme M. ⁴
Creator: Thompson, Hugh P. G. ⁵
Data collector: Thompson, Hugh P. G. ⁵
Creator: Cameron, Gary S. ³
Data collector: Cameron, Gary S. ³
Creator: Cuestra, Jenifer ³
Data collector: Cuestra, Jenifer ³
Creator: Steed, Jonathan W. ³
Contact person: Steed, Jonathan W. ³
Data curator: Steed, Jonathan W. ³

¹ Sheffienld University, UK
² University of Iceland, Iceland
³ Durham University, UK
⁴ Southampton University, UK
⁵ University of Cambridge, UK
Funder: EPSRC
Research methods
Other description
Keyword: gel
pharmaceutical
supramolecular
crystallization
polymorph
Subject: Chemistry, Organic
Location
Language
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Identifier: ark:/32150/r108612n524
doi:10.15128/r108612n524
Rights: Creative Commons Attribution 4.0 International (CC BY)
Publisher: Durham University
Date Created: 2016-09-14

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Depositor: J.W. Steed
Date Uploaded: 14 September 2016, 12:09:03
Date Modified: 14 November 2016, 15:11:33
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