Information card for entry 2227773

Structure parameters

• Chemical name: 5-(4-Fluorobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H11 F O4
• Calculated formula: C13 H11 F O4
• SMILES: O1C(=O)C(=C\c2ccc(F)cc2)\C(=O)OC1(C)C
• Title of publication: 5-(4-Fluorobenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Authors of publication: Zeng, Wu-Lan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2366
• a: 10.607 ± 0.002 Å
• b: 10.413 ± 0.002 Å
• c: 11.366 ± 0.002 Å
• α: 90°
• β: 106.09 ± 0.03°
• γ: 90°
• Cell volume: 1206.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes