Information card for entry 2228941

Structure parameters

• Chemical name: 2,2-Dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: O=C1OC(C)(C)OC(=O)C1=CNc1ccccn1
• Title of publication: 2,2-Dimethyl-5-[(pyridin-2-ylamino)methylidene]-1,3-dioxane-4,6-dione
• Authors of publication: Shi, Jian-you; Li, Jin-qi; Tong, Rong-sheng; Lin, He; Lu, Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o253
• a: 8.7344 ± 0.001 Å
• b: 13.9712 ± 0.0015 Å
• c: 9.4744 ± 0.0011 Å
• α: 90°
• β: 94.601 ± 0.011°
• γ: 90°
• Cell volume: 1152.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes