Information card for entry 7151296

Structure parameters

• Common name: 5-(4-Methoxybenzylidene)-2-methyl-2-(2-phenylethyl)-1,3- dioxane-4,6-dione
• Chemical name: 5-(4-Methoxybenzylidene)-2-methyl-2-(2-phenylethyl)-1,3-dioxane-4,6-dione
• Formula: C21 H20 O5
• Calculated formula: C21 H20 O5
• SMILES: c1ccccc1CCC1(C)OC(=O)/C(=C/c2ccc(cc2)OC)C(=O)O1
• Title of publication: Synthesis of 5-alkylidene-1,3-dioxane-4,6-diones, an easily accessible family of axially chiral alkenes: preparation in non-racemic form and platinum binding studies.
• Authors of publication: Casadesus, Meritxell; Coogan, Michael P.; Ooi, Li-Ling
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 20
• Pages of publication: 3822 - 3830
• a: 9.6549 ± 0.0002 Å
• b: 12.9703 ± 0.0003 Å
• c: 14.7696 ± 0.0004 Å
• α: 90°
• β: 108.643 ± 0.001°
• γ: 90°
• Cell volume: 1752.5 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No