Information card for entry 2229943

Structure parameters

• Chemical name: 2,2-Dimethyl-5-[(2-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
• Formula: C13 H12 N2 O6
• Calculated formula: C13 H12 N2 O6
• SMILES: O1C(OC(=O)C(C1=O)=CNc1c(N(=O)=O)cccc1)(C)C
• Title of publication: 2,2-Dimethyl-5-[(2-nitroanilino)methylidene]-1,3-dioxane-4,6-dione
• Authors of publication: He, Yu-xin; Wu, Jin-wei; Tong, Rong-sheng; Shi, Jian-you
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1216
• a: 6.386 ± 0.0002 Å
• b: 17.38 ± 0.0005 Å
• c: 11.9338 ± 0.0003 Å
• α: 90°
• β: 90.622 ± 0.003°
• γ: 90°
• Cell volume: 1324.44 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes