Information card for entry 4027765

Structure parameters

• Formula: C11 H9 I O2
• Calculated formula: C11 H9 I O2
• SMILES: [I](=C1C(=O)CCC1=O)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: 14.847 ± 0.001 Å
• b: 10.857 ± 0.001 Å
• c: 14.834 ± 0.001 Å
• α: 90°
• β: 119.32 ± 0.01°
• γ: 90°
• Cell volume: 2084.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No