Information card for entry 2208187

Structure parameters

• Chemical name: 5-[(6-Fluoro-1,3-benzothiazol-2-ylamino)methylene]-2,2-dimethyl-1,3-dioxane- 4,6-dione
• Formula: C14 H11 F N2 O4 S
• Calculated formula: C14 H11 F N2 O4 S
• SMILES: s1c(nc2c1cc(F)cc2)NC=C1C(=O)OC(OC1=O)(C)C
• Title of publication: 5-[(6-Fluoro-1,3-benzothiazol-2-ylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: da Silva, Luiz Everson; Joussef, Antonio Carlos; Foro, Sabine; Schmidt, Boris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o742 - o743
• a: 6.433 ± 0.001 Å
• b: 19.532 ± 0.002 Å
• c: 11.218 ± 0.002 Å
• α: 90°
• β: 102.52 ± 0.01°
• γ: 90°
• Cell volume: 1376 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes