Information card for entry 2231200

Structure parameters

• Chemical name: 2,2-Dimethyl-5-(2,3,4-trimethoxybenzylidene)-1,3-dioxane-4,6-dione
• Formula: C16 H18 O7
• Calculated formula: C16 H18 O7
• SMILES: O(c1c(OC)c(ccc1OC)/C=C1/C(=O)OC(OC1=O)(C)C)C
• Title of publication: 2,2-Dimethyl-5-(2,3,4-trimethoxybenzylidene)-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: 8
• Pages of publication: o1937
• a: 12.722 ± 0.003 Å
• b: 9.2669 ± 0.0019 Å
• c: 13.537 ± 0.003 Å
• α: 90°
• β: 98.83 ± 0.03°
• γ: 90°
• Cell volume: 1577 ± 0.6 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: 0.0504
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes