Information card for entry 7151718

Structure parameters

• Formula: C18 H12 I2 O3
• Calculated formula: C18 H12 I2 O3
• SMILES: I/C(=C(I)\c1c(=O)oc2c(c1OC)cccc2)c1ccccc1
• Title of publication: Iodocyclization versus diiodination in the reaction of 3-alkynyl-4-methoxycoumarins with iodine: Synthesis of 3-iodofuro[2,3-b]chromones.
• Authors of publication: Raffa, Guillaume; Belot, Sébastien; Balme, Geneviève; Monteiro, Nuno
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 1474 - 1478
• a: 18.6185 ± 0.0003 Å
• b: 14.0017 ± 0.0003 Å
• c: 14.1965 ± 0.0003 Å
• α: 90°
• β: 107.82 ± 0.002°
• γ: 90°
• Cell volume: 3523.34 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0487
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No