The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

► The crystal structures of vitamin B1 hydrochloride and of its monohydrate analyzed. ► The {13C, 15N} SSNMR data measured and combined with their DFT GIPAW predictions. ► Various computational schemes compared of the SSNMR-based structural refinement.