Information card for entry 2228952

Structure parameters

• Chemical name: 5-[(2-Chloro-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H11 Cl N2 O6
• Calculated formula: C13 H11 Cl N2 O6
• SMILES: Clc1cc(N(=O)=O)ccc1NC=C1C(=O)OC(OC1=O)(C)C
• Title of publication: 5-[(2-Chloro-4-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Lan, Xian-Qiu; Zhang, Xiao-Feng; Yang, Ying-Hong; Luo, You-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o392
• a: 13.585 ± 0.0005 Å
• b: 5.04379 ± 0.00014 Å
• c: 21.0272 ± 0.0007 Å
• α: 90°
• β: 104.427 ± 0.004°
• γ: 90°
• Cell volume: 1395.35 ± 0.08 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: 0.0609
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes