Information card for entry 2237129

Structure parameters

• Chemical name: 6-Phenyloxane-2,4-dione
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: C1(=O)CC(=O)CC(c2ccccc2)O1
• Title of publication: 6-Phenyloxane-2,4-dione
• Authors of publication: Slater, Kara A.; Andersh, Brad; Flint, Edward B.; Ferrence, Gregory M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o69
• a: 16.9888 ± 0.0006 Å
• b: 5.4501 ± 0.0002 Å
• c: 19.735 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1827.28 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes