Pushing technique boundaries to probe conformational poly-morphism [dataset]

Steed, Jonathan W. (Durham University, UK); Oswald, Iain D. H. (University of Strathclyde, UK); Day, Graeme M. (University of Southampton, UK); Taylor, Christopher R. (University of Southampton, UK); Lampronti, Giulio I. (University of Cambridge, UK); Ward, Martin R.  (University of Strathclyde, UK); Belenguer, Ana M. (University of Cambridge, UK); Mulvee, Matthew T. (Durham University, UK)

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Pushing technique boundaries to probe conformational poly-morphism [dataset] Open Access

We present an extensive exploration of the solid-form landscape of chlorpropamide (CPA) using a combined experimental–computational approach at the frontiers of both fields. We have obtained new conformational polymorphs of CPA, placing them into context with known forms using flexible-molecule crystal structure prediction. We highlight the formation of a new polymorph (ζ-CPA) via spray-drying experiments despite its notable metastability (14 kJ/mol) relative to the thermodynamic α-form, and we identify and resolve the ball-milled η-form isolated in 2019. Additionally, we employ impurity- and gel-assisted crystallization to control polymorphism and the formation of novel multicomponent forms. We, thus, demonstrate the power of this collaborative screening approach to observe, rationalize, and control the formation of new metastable forms.

Descriptions

Resource type: Dataset
Contributors: Creator: Steed, Jonathan W. ¹
Contact person: Steed, Jonathan W. ¹
Contact person: Day, Graeme M. ²
Contact person: Oswald, Iain D. H. ³
Ward, Martin R. ³
Taylor, Christopher R. ²
Mulvee, Matthew T. ¹
Lampronti, Giulio I. ⁴
Belenguer, Ana M. ⁴

¹ Durham University, UK
² University of Southampton, UK
³ University of Strathclyde, UK
⁴ University of Cambridge, UK
Funder: Engineering and Physical Sciences Research Council
Research methods
Other description
Keyword: Polymorphism
Gels
Milling
Mechanochemistry
Crystal structure calculation
Conformation
Subject
Location
Language
Cited in: doi:10.1021/acs.cgd.3c00641
Identifier: ark:/32150/r13b5918658
doi:10.15128/r13b5918658
Rights: Creative Commons Attribution 4.0 International (CC BY)
Publisher: Durham University
Date Created

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Depositor: J.W. Steed
Date Uploaded: 11 April 2023, 16:04:34
Date Modified: 5 October 2023, 10:10:32
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Mime type: application/zip

File size: 1144182

Last modified: 2023:10:04 16:24:39+01:00

Filename: Chlorpropamide underlying data.zip

Original checksum: 7bed4474556394678392492b5742b518

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