Information card for entry 2222416

Structure parameters

• Chemical name: 5-(4-Fluorophenyl)-2,2,6-trimethyl-4<i>H</i>-1,3-dioxin-4-one
• Formula: C13 H13 F O3
• Calculated formula: C13 H13 F O3
• SMILES: C1(C)(C)OC(=C(C(=O)O1)c1ccc(cc1)F)C
• Title of publication: 5-(4-Fluorophenyl)-2,2,6-trimethyl-4<i>H</i>-1,3-dioxin-4-one
• Authors of publication: Zukerman-Schpector, Julio; Vieira, Adriano S.; Stefani, Hélio A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1694
• a: 11.865 ± 0.003 Å
• b: 7.781 ± 0.002 Å
• c: 12.78 ± 0.004 Å
• α: 90°
• β: 107.369 ± 0.005°
• γ: 90°
• Cell volume: 1126.1 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes