Information card for entry 2209052

Structure parameters

• Chemical name: 5-{[4-(4-Bromophenyl)thiazol-2-yl]aminomethylene}-2,2-dimethyl-1,3- dioxane-4,6-dione
• Formula: C16 H13 Br N2 O4 S
• Calculated formula: C16 H13 Br N2 O4 S
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)NC=C1C(=O)OC(C)(C)OC1=O
• Title of publication: 5-{[4-(4-Bromophenyl)thiazol-2-yl]aminomethylene}-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio Carlos; Foro, Sabine; Schmidt, Boris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1722 - o1723
• a: 7.8262 ± 0.0006 Å
• b: 9.4869 ± 0.0007 Å
• c: 11.8847 ± 0.0007 Å
• α: 70.969 ± 0.005°
• β: 79.213 ± 0.006°
• γ: 77.059 ± 0.006°
• Cell volume: 806.72 ± 0.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes