Information card for entry 7121263

Structure parameters

• Formula: C28 H29 I N2 O5 S2
• Calculated formula: C28 H29 I N2 O5 S2
• SMILES: Ic1c(n(C(=O)C(C)(C)C)c2c1cccc2)CN(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: 1,3-Iodo-amination of 2-methyl indoles via C_sp²-C_sp³ dual functionalization with iodine reagent.
• Authors of publication: Moriyama, Katsuhiko; Hamada, Tsukasa; Ishida, Kazuma; Togo, Hideo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 34
• Pages of publication: 4258 - 4261
• a: 11.244 ± 0.003 Å
• b: 10.311 ± 0.003 Å
• c: 24.381 ± 0.007 Å
• α: 90°
• β: 100.978 ± 0.004°
• γ: 90°
• Cell volume: 2774.9 ± 1.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No