Acta Crystallographica Section B

Structural Science

Volume 66, Part 6 (December 2010)

research papers

 

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

A. Hangan, G. Borodi, X. Filip, C. Tripon, C. Morari, L. Oprean and C. Filip

Abstract: 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 ¹³C 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 non-covalent interactions.

Keywords: X-ray powder diffraction; cross-polarization magic angle spinning; ¹³C solid-state NMR; gauge including projector augmented-wave method.

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