Information card for entry 2228300

Structure parameters

• Chemical name: 4-(2-Sulfanylidene-1,3-benzothiazol-3-yl)butan-2-one
• Formula: C11 H11 N O S2
• Calculated formula: C11 H11 N O S2
• SMILES: c12ccccc1N(C(=S)S2)CCC(=O)C
• Title of publication: 4-(2-Sulfanylidene-1,3-benzothiazol-3-yl)butan-2-one
• Authors of publication: Du, Chao-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3317
• a: 4.9457 ± 0.0019 Å
• b: 11.586 ± 0.004 Å
• c: 19.83 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1136.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes