Information card for entry 2229182

Structure parameters

• Chemical name: 2,2-Dimethyl-5-{[(4-nitrophenyl)amino]methylidene}-1,3-dioxane-4,6-dione
• Formula: C13 H12 N2 O6
• Calculated formula: C13 H12 N2 O6
• SMILES: O1C(=O)C(=CNc2ccc(N(=O)=O)cc2)C(=O)OC1(C)C
• Title of publication: 2,2-Dimethyl-5-{[(4-nitrophenyl)amino]methylidene}-1,3-dioxane-4,6-dione
• Authors of publication: Yang, Ying-Hong; Li, Zi-Cheng; Luo, You-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o412
• a: 12.2822 ± 0.0008 Å
• b: 12.2762 ± 0.0007 Å
• c: 9.276 ± 0.0006 Å
• α: 90°
• β: 106.636 ± 0.007°
• γ: 90°
• Cell volume: 1340.08 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 292.85 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: 0.1166
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes