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

Acta Crystallogr B. 2010 Dec;66(Pt 6):615-21. doi: 10.1107/S0108768110039327. Epub 2010 Nov 10.

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 (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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Hydrogen Bonding
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Molecular Structure
  • Powder Diffraction / methods
  • Sulfonamides / chemistry*
  • Toluene / analogs & derivatives*
  • Toluene / chemistry
  • X-Ray Diffraction* / methods

Substances

  • N-(5-ethyl-(1,3,4)-thiadiazole-2-yl)toluenesulfonamide
  • Sulfonamides
  • Toluene