Information card for entry 2208259

Structure parameters

• Chemical name: 5-(5-Bromothiazol-2-ylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione ?
• Formula: C10 H9 Br N2 O4 S
• Calculated formula: C10 H9 Br N2 O4 S
• SMILES: Brc1sc(nc1)NC=C1C(=O)OC(OC1=O)(C)C
• Title of publication: 5-(5-Bromothiazol-2-ylaminomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio Carlos; Andrighetti-Fröhner, Carla Regina; Nunes, Ricardo José; Bortoluzzi, Adailton José
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1062 - o1063
• a: 5.408 ± 0.005 Å
• b: 18.013 ± 0.005 Å
• c: 13.114 ± 0.005 Å
• α: 90°
• β: 100.717 ± 0.005°
• γ: 90°
• Cell volume: 1255.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1226
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes