Structure of N-(5-ethyl-[1,3,4]-thiadiazole-2-yl)-toluenesulfonamide by combined X-ray powder diffraction, ~(13)C solid-state NMR and molecular modelling

摘要

The crystal structure solution of the title compound is determined from microcrystalline powder using a multi-technique approach that combines X-ray powder diffraction (XRPD) data analysis based on direct-space methods with information from ~(13)C solid-state NMR (SSNMR), and molecular modelling using the GIPAW (gauge including projector augmented-wave) method. The space group is Pbca with one molecule in the asymmetric unit. The proposed methodology proves very useful for unambiguously characterizing the supramolecular arrangement adopted by the N-(5-ethyl-[1,3,4]-thiadiazole-2-yl) toluenesulfonamide molecules in the crystal, which consists of extended double strands held together by C-H?π non-covalent interactions.