Information card for entry 2230461

Structure parameters

• Chemical name: 5-(3,4-Dimethylbenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: O1C(=O)C(=Cc2cc(c(cc2)C)C)C(=O)OC1(C)C
• Title of publication: 5-(3,4-Dimethylbenzylidene)-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: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1351
• a: 16.8249 ± 0.0015 Å
• b: 7.139 ± 0.0006 Å
• c: 11.7101 ± 0.0011 Å
• α: 90°
• β: 108.612 ± 0.001°
• γ: 90°
• Cell volume: 1333 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes