Information card for entry 1502368

Structure parameters

• Formula: C20 H19 Br I N O4
• Calculated formula: C20 H19 Br I N O4
• SMILES: [I+](c1c(n(c2ccc(Br)cc12)C)C(=O)OCC)c1ccccc1.[O-]C(=O)C
• Title of publication: Iodonium salts are key intermediates in Pd-catalyzed acetoxylation of pyrroles.
• Authors of publication: Lubriks, Dmitrijs; Sokolovs, Igors; Suna, Edgars
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4324 - 4327
• a: 8.2215 ± 0.0002 Å
• b: 9.6598 ± 0.0004 Å
• c: 13.0019 ± 0.0003 Å
• α: 88.038 ± 0.002°
• β: 75.417 ± 0.002°
• γ: 87.053 ± 0.0012°
• Cell volume: 997.76 ± 0.05 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.148
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections: 1.703
• Goodness-of-fit parameter for significantly intense reflections: 1.378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No