NMR crystallography of ezetimibe co-crystals

NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

“…Facelli and Grant gave an early demonstration that calculated ab initio chemical shift tensors and experimentally measured 13 C chemical shift tensors, can be used together to provide structural models . DFT‐optimized atomic positions were validated by comparing the calculated isotropic chemical shifts to experimental results from NMR …”

“…[40] DFT-optimized atomic positions were validated by comparing the calculated isotropic chemical shifts to experimental results from NMR. [41,42] Here,N MR crystallography principles were applied to hydromagnesite to adjust hydrogen atomic positions in the unit cell to better reflect the experimental data. Structure refinement was evaluated with solid-state NMR and computational methods.H ydromagnesite offers au nique opportunity for study because the hydrogen sites (as H 2 Oa nd OH À moieties) are sufficiently sparse to enable us to probe them through heteronuclear dipolar interactions to carbon via 13 C observe, 1 Hd ephase rotational-echo double-resonance ( 13 C-{ 1 H} REDOR) NMR.…”

An XRD and NMR crystallographic investigation of the structure of 2,6-lutidinium hydrogen fumarate

“…However, where suitable single crystals are not available, structure determination has been achieved from powder patterns. [9][10][11][12][13][14] Distinguishing between salts and cocrystal forms by XRD can be difficult, however, as it is inherently insensitive to low atomic number elements. As a result, it is not always possible to provide accurate proton positions, particularly if the quality of single crystals is poor.…”

NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

“…[40] DFT optimized atomic position were validated by comparing the calculated isotropic chemical shifts to experimental results from NMR. [41,42] Here, we apply NMR crystallography principles to hydromagnesite to adjust hydrogen atomic positions in the unit cell to better reflect the experimental data. Structure refinement was evaluated with solid-state NMR and computational methods.…”