Information card for entry 4121758

Structure parameters

• Formula: C28 H29 Br I N O5 S
• Calculated formula: C28 H29 Br I N O5 S
• SMILES: [I+](c1c2cc(Br)ccc2n(c1C(=O)OCC)C)[c]1c(cc(cc1C)C)C.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Title of publication: Copper-Catalyzed Intermolecular C-H Amination of (Hetero)arenes via Transient Unsymmetrical λ(3)-Iodanes.
• Authors of publication: Sokolovs, Igors; Lubriks, Dmitrijs; Suna, Edgars
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 6920 - 6928
• a: 13.9499 ± 0.0005 Å
• b: 13.1575 ± 0.0004 Å
• c: 15.5683 ± 0.0007 Å
• α: 90°
• β: 104.197 ± 0.002°
• γ: 90°
• Cell volume: 2770.22 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.124
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections: 1.094
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No