Information card for entry 2222461

Structure parameters

• Chemical name: 5-(4-Chloroanilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H12 Cl N O4
• Calculated formula: C13 H12 Cl N O4
• SMILES: Clc1ccc(NC=C2C(=O)OC(OC2=O)(C)C)cc1
• Title of publication: 5-(4-Chloroanilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Yang, Jin-Cheng; Shi, Jian-You; Luo, You-Fu; Qiu, Neng; Chen, Li-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1706
• a: 13.439 ± 0.004 Å
• b: 13.076 ± 0.003 Å
• c: 7.723 ± 0.003 Å
• α: 90°
• β: 106.4 ± 0.02°
• γ: 90°
• Cell volume: 1301.9 ± 0.7 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: 0.0977
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes