NMR Crystallography: Toward Chemical Shift-Driven Crystal Structure Determination of the beta-Lactam Antibiotic Amoxicillin Trihydrate

resumo

We report a new strategy for NMR crystallography of multiple-component molecular crystals in which H-1 NMR chemical shifts enter directly in the structure generation step, governed by a genetic algorithm. Chemical shifts are also used in the structure-refinement step as pseudoforces acting on the models, leading to the lowest-energy structure. This methodology, which avoids the use of time-consuming ab initio chemical shift calculations, is successfully applied to powdered amoxicillin trihydrate, a widely used beta-lactamic antibiotic.;

palavras-chave

SOLID-STATE NMR; MOLECULES; PACKING; RING; REFINEMENT; STRATEGY; PROTONS; FIELD

categoria

Chemistry; Crystallography; Materials Science

autores

Santos, SM; Rocha, J; Mafra, L

nossos autores

agradecimentos

This work was financed by FEDER, via

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