Information card for entry 7219366

Structure parameters

• Formula: C20 H21 I O4
• Calculated formula: C20 H21 I O4
• SMILES: [I](c1ccccc1C(O)(C)C)=C(C(=O)c1ccccc1)C(=O)OCC
• Title of publication: Preparation of iodonium ylides: Probing the fluorination of 1,3-dicarbonyl compounds with a fluoroiodane
• Authors of publication: Geary, Gemma C.; Hope, Eric G.; Singh, Kuldip; Stuart, Alison M.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 15.062 ± 0.003 Å
• b: 8.1555 ± 0.0015 Å
• c: 15.606 ± 0.003 Å
• α: 90°
• β: 104.717 ± 0.004°
• γ: 90°
• Cell volume: 1854.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No