Information card for entry 2238879

Structure parameters

• Chemical name: 2-(6-Bromobenzo[<i>d</i>]thiazol-2-yl)-5,5-dimethylthiazol-4(5<i>H</i>)-one
• Formula: C12 H9 Br N2 O S2
• Calculated formula: C12 H9 Br N2 O S2
• SMILES: Brc1ccc2c(c1)sc(n2)C1=NC(=O)C(S1)(C)C
• Title of publication: 2-(6-Bromobenzo[<i>d</i>]thiazol-2-yl)-5,5-dimethylthiazol-4(5<i>H</i>)-one
• Authors of publication: Würfel, Hendryk; Görls, Helmar; Weiss, Dieter; Beckert, Rainer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1821
• a: 12.8246 ± 0.0003 Å
• b: 11.9115 ± 0.0003 Å
• c: 8.5375 ± 0.0002 Å
• α: 90°
• β: 99.735 ± 0.001°
• γ: 90°
• Cell volume: 1285.41 ± 0.05 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No