Information card for entry 4037652

Structure parameters

• Formula: C22 H24 O4
• Calculated formula: C22 H24 O4
• SMILES: c12ccccc1C(c1ccccc1C2(C(C)(C)C)C(=O)OC)C(=O)OC
• Title of publication: <i>Bis</i>-enolates with Extended π-Conjugation Are Powerful Nucleophiles: A Study of Their Alkylation Reactions with Very Hindered C-Electrophiles.
• Authors of publication: Castroagudín, Mariña; Lobato, Rubén; Martínez-García, Lucas; Sardina, F. Javier; Paleo, M. Rita
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 16.8212 ± 0.0012 Å
• b: 15.5272 ± 0.0011 Å
• c: 6.9008 ± 0.0005 Å
• α: 90°
• β: 96.655 ± 0.004°
• γ: 90°
• Cell volume: 1790.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No