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Data for A curious case of dynamic disorder in pyrrolidine rings elucidated by NMR crystallography Patrick M. J. Szell (8266389) Steven P. Brown (1296819) Leslie P. Hughes (1357650) Helen Blade (1600069) Sten Nilsson Lill (18136736) Pharmaceutical chemistry Crystallography Pyrrolidine Migrated from ePrints 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.<br><br>Data record consists of an Excel file containing the raw data and an accompanying readme file. The Excel file contains a list of relative 13C intensities for Cord and Cdis as a function of the inversion recovery variable delay (0.1 s, 0.25 s, 0.5 s, 1.2 s, 2 s, 5 s, 10 s, 20 s). This data corresponds to Figures S1 and S2 of the Supplementary Information. The data has been organized in order of increasing temperature (273 K, 283 K, 293 K, 303 K, 313 K, 323 K, 333 K), which is indicated in the headers. The first column denotes the point number (1 - 8), the second column gives the inversion recovery variable delay, the third column gives the relative intensity of the Cord 13C signal, and the fourth column gives the relative intensity of the Cdis 13C signal. 2020-10-20T00:00:00Z Dataset Dataset 10.82444/warw.33812755.v1 https://figshare.com/articles/dataset/Data_for_A_curious_case_of_dynamic_disorder_in_pyrrolidine_rings_elucidated_by_NMR_crystallography/33812755 CC BY 4.0