Combining X-ray and NMR Crystallography to Explore the Crystallographic Disorder in Salbutamol Oxalate.

ABSTRACT: Salbutamol is an active pharmaceutical ingredient commonly used to treat respiratory distress and is listed by the World Health Organization as an essential medicine. Here, we establish the crystal structure of its oxalate form, salbutamol oxalate, and explore the nature of its crystallographic disorder by combined X-ray crystallography and ¹³C cross-polarization (CP) magic-angle spinning (MAS) solid-state NMR. The *C-OH chiral center of salbutamol (note that the crystal structures are a racemic mixture of the two enantiomers of salbutamol) is disordered over two positions, and the tert-butyl group is rotating rapidly, as revealed by ¹³C solid-state NMR. The impact of crystallization conditions on the disorder was investigated, finding variations in the occupan

SUBMITTER: Al-Ani AJ 

PROVIDER: S-EPMC9374327 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature