Information card for entry 4025024

Structure parameters

• Formula: C14 H14 O4
• Calculated formula: C14 H14 O4
• SMILES: O1C(OC(=O)C(=C(c2ccccc2)/C)/C1=O)(C)C
• Title of publication: Asymmetric Synthesis of All-Carbon Benzylic Quaternary Stereocenters via Conjugate Addition to Alkylidene and Indenylidene Meldrum's Acids
• Authors of publication: Ashraf Wilsily; Eric Fillion
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8583 - 8594
• a: 5.577 ± 0.0003 Å
• b: 16.9946 ± 0.001 Å
• c: 13.0891 ± 0.0008 Å
• α: 90°
• β: 92.842 ± 0.001°
• γ: 90°
• Cell volume: 1239.04 ± 0.12 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 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: 0.0593
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No