Information card for entry 2019619

Structure parameters

• Chemical name: (<i>Z</i>)-<i>N</i>-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide
• Formula: C11 H13 N3 O2 S2
• Calculated formula: C11 H13 N3 O2 S2
• SMILES: S(=O)(=O)(/N=C1\SC(=NN1)CC)c1ccc(cc1)C
• Title of publication: Distinguishing tautomerism in the crystal structure of (<i>Z</i>)-<i>N</i>-(5-ethyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene)-4-methylbenzenesulfonamide using DFT-D calculations and ^13^C solid-state NMR
• Authors of publication: Li, Xiaozhou; Bond, Andrew D.; Johansson, Kristoffer E.; Van de Streek, Jacco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• a: 8.53937 ± 0.00013 Å
• b: 15.0206 ± 0.0002 Å
• c: 21.396 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2744.39 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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
• Residual factor for all reflections: 0.033
• Goodness-of-fit parameter for all reflections: 1.53
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes