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Updated: Jun 16, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy
Elodie Salager1, Graeme M Day, Robin S Stein
1Université de Lyon, Centre de RMN à très hauts champs, CNRS/ENS Lyon/UCBL, 5 rue de la Doua, 69100 Villeurbanne, France.
Abstract:
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.
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