Information card for entry 2229141

Structure parameters

• Chemical name: 2,2-dimethyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-dioxane-4,6-dione
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: Cc1ccc(o1)C=C1C(=O)OC(OC1=O)(C)C
• Title of publication: 2,2-Dimethyl-5-[(5-methylfuran-2-yl)methylidene]-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: 2
• Pages of publication: o478
• a: 8.959 ± 0.0018 Å
• b: 10.038 ± 0.002 Å
• c: 13.616 ± 0.003 Å
• α: 92.71 ± 0.03°
• β: 105.99 ± 0.03°
• γ: 91.67 ± 0.03°
• Cell volume: 1174.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes