Information card for entry 1502367

Structure parameters

• Formula: C23 H23 Br I N O4
• Calculated formula: C23 H23 Br I N O4
• SMILES: [I+](c1c(n(c(C)c1C(=O)OC)Cc1c(Br)cccc1)C)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: 8.7653 ± 0.0002 Å
• b: 11.1641 ± 0.0002 Å
• c: 12.7663 ± 0.0003 Å
• α: 70.5552 ± 0.0012°
• β: 70.5023 ± 0.001°
• γ: 89.8715 ± 0.0014°
• Cell volume: 1102.1 ± 0.04 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: 0.034
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections: 1.183
• Goodness-of-fit parameter for significantly intense reflections: 0.921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No