Data for An NMR crystallography investigation of furosemide

Experimental magic-angle spinning (MAS) solid-state NMR spectra are reported for formI of furosemide, and these are assigned using DFT-based GIPAWcalculations. Focusing on the three known polymorphs we examine the changes to theNMRparameters due to crystal packing effects.We use a recently developed formalism to visualise which regions are responsible for the chemical shielding of particular sites, and hence understand the variation inNMRparameters between the three polymorphs.<br><br>Data folders are specified in the readme file for the following: Figure 2 A 13C CP MAS spectrum of furosemide (form I) (black) with the GIPAW calculated chemical shifts for 13C FURSEM01 overlaid in red.

Figure 3 Plot of the experimental 13C chemical shifts of furosemide (form I) against the GIPAW calculated absolute isotropic shielding for the twelve carbon atoms in the two distinct furosemide molecules in the asymmetric unit cell (FURSEM01). Figure 4 A 1H (500 MHz)-13C refocused INEPT (12.5 kHz MAS, eDUMBO-122 1H homonuclear decoupling) spectrum, together with skyline projections, of furosemide form I. 256 transients were co-added for each of 26 t1 FIDs, corresponding to a total experimental time of 4 days and 15 hours.