Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy.
A fast method for crystal structure determination using crystal structure prediction and solid-state (1)H NMR is presented. This technique does not need any prior knowledge except the chemical formula; resonance assignment is not necessary. Starting from an ensemble of predicted crystal structures for powdered thymol, comparison between experimental and calculated (1)H solid-state isotropic NMR chemical shifts is sufficient to determine which predicted structure corresponds to the powder under study. The same approach using proton-proton spin-diffusion data is successful and can be used for cross-validation.
Université de Lyon, Centre de RMN à très hauts champs, CNRS/ENS Lyon/UCBL, 5 rue de la Doua, 69100 Villeurbanne, France.
Elodie
E
Salager
Graeme M
GM
Day
Robin S
RS
Stein
Chris J
CJ
Pickard
Bénédicte
B
Elena
Lyndon
L
Emsley