Information card for entry 2227501

Structure parameters

• Chemical name: 5-(4-Hydroxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C13 H12 O5
• Calculated formula: C13 H12 O5
• SMILES: O1C(=O)/C(=C/c2ccc(O)cc2)C(=O)OC1(C)C
• Title of publication: 5-(4-Hydroxybenzylidene)-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: o2319
• a: 13.9 ± 0.003 Å
• b: 10.249 ± 0.002 Å
• c: 8.1357 ± 0.0016 Å
• α: 90°
• β: 94.47 ± 0.03°
• γ: 90°
• Cell volume: 1155.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes