Information card for entry 2104858

Structure parameters

• Formula: C11 H13 N3 O2 S2
• Calculated formula: C11 N3 O2 S2
• SMILES: CCc1nnc(s1)NS(c1ccc(cc1)C)(=O)=O
• Title of publication: Structure of <i>N</i>-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, ^13^C solid-state NMR and molecular modelling
• Authors of publication: Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: 615 - 621
• a: 8.5364 ± 0.0002 Å
• b: 15.0148 ± 0.0003 Å
• c: 21.3846 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2740.91 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Goodness-of-fit parameter for all reflections: 2.19
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No