Information card for entry 2210216

Structure parameters

• Chemical name: 5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O=C1OC(C)(C)OC(=O)C1=CNc1ccccc1
• Title of publication: 5-(Anilinomethylene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Vencato, Ivo; Cunha, Silvio; Ferrari, Jailton; Sabino, Jose R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4062 - o4064
• a: 5.495 ± 0.001 Å
• b: 10.594 ± 0.002 Å
• c: 11.589 ± 0.003 Å
• α: 71.42 ± 0.02°
• β: 82.24 ± 0.02°
• γ: 76.1 ± 0.02°
• Cell volume: 619.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes