title: 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.
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.
authors.affiliation: University of Medicine and Pharmacy, Department of Inorganic Chemistry, 400010 Cluj, Romania.
authors.forename: Adriana
authors.initials: A
authors.lastname: Hangan
authors.forename: Gheorghe
authors.initials: G
authors.lastname: Borodi
authors.forename: Xenia
authors.initials: X
authors.lastname: Filip
authors.forename: Carmen
authors.initials: C
authors.lastname: Tripon
authors.forename: Cristian
authors.initials: C
authors.lastname: Morari
authors.forename: Luminita
authors.initials: L
authors.lastname: Oprean
authors.forename: Claudiu
authors.initials: C
authors.lastname: Filip
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D033362:Powder Diffraction / Q000379:methods; D013449:Sulfonamides / Q000737:chemistry*; D014050:Toluene / Q000031:analogs & derivatives* / Q000737:chemistry; D014961:X-Ray Diffraction / Q000379:methods
chemical_list: C554458:N-(5-ethyl-(1,3,4)-thiadiazole-2-yl)toluenesulfonamide; D013449:Sulfonamides; D014050:Toluene