Information card for entry 2223533

Structure parameters

• Chemical name: 5-(4-Bromoanilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H12 Br N O4
• Calculated formula: C13 H12 Br N O4
• SMILES: Brc1ccc(NC=C2C(=O)OC(OC2=O)(C)C)cc1
• Title of publication: 5-(4-Bromoanilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Shi, Jian-You; Yang, Jin-Cheng; Yang, Jin-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2458
• a: 13.837 ± 0.003 Å
• b: 13.019 ± 0.003 Å
• c: 7.49 ± 0.0015 Å
• α: 90°
• β: 105.24 ± 0.03°
• γ: 90°
• Cell volume: 1301.8 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes