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Data for A curious case of dynamic disorder in pyrrolidine rings elucidated by NMR crystallography
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Szell, Patrick M. J., Brown, Steven P., Hughes, Leslie P., Blade, Helen and Nilsson Lill, Sten (2020) Data for A curious case of dynamic disorder in pyrrolidine rings elucidated by NMR crystallography. [Dataset]
Microsoft Excel (Excel data file)
WRAP Data.xlsx - Published Version Available under License Creative Commons Attribution 4.0. Download (20Kb) |
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Plain Text (Readme file)
Readme.rtf - Published Version Available under License Creative Commons Attribution 4.0. Download (41Kb) |
Abstract
A pharmaceutical exhibits differing dynamics in crystallographically distinct pyrrolidine rings despite being nearly related by symmetry, with one performing ring inversions while the other is constrained to torsional librations. Using 13C solid-state magic-angle spinning (MAS) NMR and DFT calculations, we show that this contrast originates from C-H···H-C close contacts and less efficient C-H···π intermolecular interactions observed in the transition state of the constrained pyrrolidine ring, highlighting the influence of the crystallographic environment on the molecular motion.
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 > Physics | |||||||||
Type of Data: | Experimental data | |||||||||
Library of Congress Subject Headings (LCSH): | Pharmaceutical chemistry, Crystallography, Pyrrolidine | |||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||
Official Date: | 20 October 2020 | |||||||||
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Status: | Not Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Media of Output (format): | .xlsx | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Copyright Holders: | University of Warwick | |||||||||
Description: | Data record consists of an Excel file containing the raw data and an accompanying readme file. |
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Date of first compliant deposit: | 20 October 2020 | |||||||||
Date of first compliant Open Access: | 20 October 2020 | |||||||||
RIOXX Funder/Project Grant: |
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