Information card for entry 2208340

Structure parameters

• Chemical name: 5-[(4-Methylthiazol-2-ylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C11 H12 N2 O4 S
• Calculated formula: C11 H12 N2 O4 S
• SMILES: N(C=C1C(=O)OC(OC1=O)(C)C)c1nc(cs1)C
• Title of publication: 2,2-Dimethyl-5-[(4-methylthiazol-2-ylamino)methylene]-1,3-dioxane-4,6-dione
• Authors of publication: Silva, Luiz Everson da; Joussef, Antonio Carlos; Andrighetti-Fröhner, Carla Regina; Simões, Cláudia Maria Oliviera; Bortoluzzi, Adailton José
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1163 - o1164
• a: 5.6384 ± 0.0006 Å
• b: 18.562 ± 0.004 Å
• c: 11.92 ± 0.002 Å
• α: 90°
• β: 103.14 ± 0.01°
• γ: 90°
• Cell volume: 1214.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes