Information card for entry 7116301

Structure parameters

• Formula: C27 H27 Br N2 O5 S2
• Calculated formula: C27 H27 Br N2 O5 S2
• SMILES: Brc1c(n(c2c1cccc2)C(=O)C(C)(C)C)N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Regioselective Csp(2)-H dual functionalization of indoles using hypervalent iodine(iii): bromo-amination via 1,3-migration of imides on indolyl(phenyl)iodonium imides.
• Authors of publication: Moriyama, Katsuhiko; Ishida, Kazuma; Togo, Hideo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2273 - 2276
• a: 11.3613 ± 0.0005 Å
• b: 15.8902 ± 0.0006 Å
• c: 29.9856 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5413.4 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No