NMR crystallography of molecular organics

P Hodgkinson - Progress in Nuclear Magnetic Resonance …, 2020 - Elsevier
Developments of NMR methodology to characterise the structures of molecular organic
structures are reviewed, concentrating on the previous decade of research in which density …

Current trends and advancements in crystallization and single-crystal structural analysis of small molecules

Y Xiao, C Wu, L Zhou, P Commins, L Li… - Coordination Chemistry …, 2024 - Elsevier
The advancement of single-crystal structural analysis has emerged as a pivotal technology
surpassing spectroscopic methods in revealing the intricate structural details of organic …

A structure determination protocol based on combined analysis of 3D-ED data, powder XRD data, solid-state NMR data and DFT-D calculations reveals the structure …

CJH Smalley, HE Hoskyns, CE Hughes… - Chemical …, 2022 - pubs.rsc.org
We report the crystal structure of a new polymorph of L-tyrosine (denoted the β polymorph),
prepared by crystallization from the gas phase following vacuum sublimation. Structure …

Bayesian probabilistic assignment of chemical shifts in organic solids

M Cordova, M Balodis, B Simões de Almeida… - Science …, 2021 - science.org
A prerequisite for NMR studies of organic materials is assigning each experimental chemical
shift to a set of geometrically equivalent nuclei. Obtaining the assignment experimentally can …

A Bayesian approach to NMR crystal structure determination

EA Engel, A Anelli, A Hofstetter, F Paruzzo… - Physical Chemistry …, 2019 - pubs.rsc.org
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well suited to determine
the structure of molecules and materials in powdered form. Structure determination usually …

Solid-State Photo-NMR Study on Light-Induced Nitrosyl Linkage Isomers Uncovers Their Structural, Electronic, and Diamagnetic Nature

A Gansmuller, AA Mikhailov, GA Kostin… - Analytical …, 2022 - ACS Publications
A light-induced linkage NO isomer (MS1) in trans-[Ru (15NO)(py) 419F](ClO4) 2 is detected
and measured for the first time by solid-state MAS NMR. Chemical shift tensors of 15N and …

[HTML][HTML] Discovering the solid-state secrets of lorlatinib by NMR crystallography: to hydrogen bond or not to hydrogen bond

Z Rehman, WT Franks, B Nguyen, HF Schmidt… - Journal of …, 2023 - Elsevier
Lorlatinib is an active pharmaceutical ingredient (API) used in the treatment of lung cancer.
Here, an NMR crystallography analysis is presented whereby the single-crystal X-ray …

Detection of remote proton–nitrogen correlations by 1 H-detected 14 N overtone solid-state NMR at fast MAS

NT Duong, Y Nishiyama - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
Detecting proton and nitrogen correlations in solid-state nuclear magnetic resonance (NMR)
is important for the structural determination of biological and chemical systems. Recent …

Experimentally Established 15N NMR Absolute Shielding Scale for Theoretical Calculations

IG Shenderovich - The Journal of Physical Chemistry A, 2023 - ACS Publications
The nitrogen atom of 2, 6-di-tert-butyl-N, N-diethylpyridin-4-amine (DEAP) is not available for
non-covalent interactions. This molecule has been used to define the reference 15N NMR …

An unusual ionic cocrystal of ponatinib hydrochloride: characterization by single-crystal X-ray diffraction and ultra-high field NMR spectroscopy

AJ Stirk, ST Holmes, FES Souza, I Hung, Z Gan… - …, 2024 - pubs.rsc.org
This study describes the discovery of a unique ionic cocrystal of the active pharmaceutical
ingredient (API) ponatinib hydrochloride (pon· HCl), and characterization using single …