Information card for entry 2209955

Structure parameters

• Chemical name: 2,2-Dimethyl-5-[(4-p-tolylthiazol-2-ylamino)methylene]-1,3- dioxane-4,6-dione
• Formula: C17 H16 N2 O4 S
• Calculated formula: C17 H16 N2 O4 S
• SMILES: c1(nc(cs1)c1ccc(cc1)C)NC=C1C(=O)OC(C)(C)OC1=O
• Title of publication: 2,2-Dimethyl-5-[(4-<i>p</i>-tolylthiazol-2-ylamino)methylene]-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: 8
• Pages of publication: o3215 - o3216
• a: 7.7951 ± 0.0008 Å
• b: 9.5345 ± 0.0009 Å
• c: 11.805 ± 0.001 Å
• α: 71.034 ± 0.009°
• β: 78.564 ± 0.009°
• γ: 76.671 ± 0.009°
• Cell volume: 800.11 ± 0.14 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes