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Data for Taming the dynamics in a pharmaceutical by cocrystallization: investigating the impact of the coformer by solid-state NMR
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Szell, Patrick M. J., Lewandowski, Józef R., Blade, Helen, Hughes, Leslie P., Lill, Sten O. Nilsson and Brown, Steven P. (2021) Data for Taming the dynamics in a pharmaceutical by cocrystallization: investigating the impact of the coformer by solid-state NMR. [Dataset]
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Official URL: http://wrap.warwick.ac.uk/157143/
Abstract
Pharmaceuticals in their crystalline state may display a range of dynamics that can affect their physicochemical properties and chemical stability. With pharmaceutical cocrystals continuing to gain attention, there is an opportunity to investigate how the dynamics are changing in these new solid forms. Here, we investigate the dynamics in Efavirenz, an anti-HIV drug, and a series of its cocrystals using a combination of DFT calculations and solid-state magic-angle spinning (MAS) NMR spectroscopy. We show that the crystalline form of Efavirenz has a highly dynamic cyclopropyl group, and displays additional rocking motion. In contrast, the dynamics in the Efavirenz cocrystals appear to be tamed, with the cyclopropyl group in the (Efavirenz)(L-proline) cocrystal being the most constrained, and these constraints originating from a more favourable crystal packing in the cocrystals.
| Item Type: | Dataset | |||||||||
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| Subjects: | Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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| Library of Congress Subject Headings (LCSH): | Pharmaceutical chemistry, Solid state chemistry, Crystallography, Nuclear magnetic resonance spectroscopy, Drugs -- Analysis | |||||||||
| Publisher: | University of Warwick, Department of Physics | |||||||||
| Official Date: | 2 September 2021 | |||||||||
| Dates: |
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| Status: | Not Peer Reviewed | |||||||||
| Publication Status: | Published | |||||||||
| Media of Output (format): | .cif .magres .xlsx | |||||||||
| Access rights to Published version: | Open Access (Creative Commons) | |||||||||
| Copyright Holders: | University of Warwick | |||||||||
| Description: | Dataset contains: 1. Calculations b. Crystal Interactions c. DMOL3 2. NMR data |
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| Date of first compliant deposit: | 24 August 2021 | |||||||||
| Date of first compliant Open Access: | 2 September 2021 | |||||||||
| RIOXX Funder/Project Grant: |
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