Information card for entry 4027767

Structure parameters

• Formula: C20 H16 O3
• Calculated formula: C20 H16 O3
• SMILES: O=C1CCCC2=C1C(=O)C(O2)(c1ccccc1)c1ccccc1
• Title of publication: The Question of Electrophilic vs Nucleophilic Addition of Cyclic β-Dicarbonyl Phenyliodonium Ylides: Electrophilic Cycloaddition of Diphenylketene
• Authors of publication: Anna Antos; Yiannis Elemes; Adonis Michaelides; John, A. Nyxas; Stavroula Skoulika; Lazaros P. Hadjiarapoglou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10949 - 10954
• a: 14.935 ± 0.003 Å
• b: 9.95 ± 0.002 Å
• c: 10.439 ± 0.002 Å
• α: 90°
• β: 97.52 ± 0.01°
• γ: 90°
• Cell volume: 1537.9 ± 0.5 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: 0.068
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No