The potential for the indirect crystal structure verification of methyl glycosides based on acetates’ parent structures: GIPAW and solid-state NMR approaches

摘要

Graphical abstract Display Omitted Highlights ? Crystal structures of methyl glycosides derived from acetates’ parent structures. ? Simple 1D ssNMR experiment as powerful as NMR crystallography. ? Convenient tool for indicating CH2OH orientation in carbohydrates revealed. Abstract A convenient method for the indirect crystal structure verification of methyl glycosides was demonstrated. Single-crystal X-ray diffraction structures for methyl glycoside acetates were deacetylated and subsequently subjected to DFT calculations under periodic boundary conditions. Solid-state NMR spectroscopy served as a guide for calculations. A high level of accuracy of the modelled crystal structures of methyl glycosides was confirmed by comparison with published results of neutron diffraction study using RMSD method. ]]>