Information card for entry 2229595

Structure parameters

• Chemical name: 2-Ethyl-2,3-dihydro-1,2-benzothiazole-1,1,3-trione
• Formula: C9 H9 N O3 S
• Calculated formula: C9 H9 N O3 S
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC
• Title of publication: 2-Ethyl-2,3-dihydro-1,2-benzothiazole-1,1,3-trione
• Authors of publication: Khan, Muneeb Hayat; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o887
• a: 10.4559 ± 0.0005 Å
• b: 7.5484 ± 0.0005 Å
• c: 12.9408 ± 0.0007 Å
• α: 90°
• β: 105.863 ± 0.002°
• γ: 90°
• Cell volume: 982.46 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes