Information card for entry 7121264

Structure parameters

• Formula: C30 H35 N5 O8 S
• Calculated formula: C30 H35 N5 O8 S
• SMILES: C12(C(=CCN3C(=O)N(C(=O)N23)c2ccccc2)c2ccccc2N1C(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)S(=O)(=O)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: 15.023 ± 0.0015 Å
• b: 12.3995 ± 0.0012 Å
• c: 17.7457 ± 0.0017 Å
• α: 90°
• β: 112.661 ± 0.0012°
• γ: 90°
• Cell volume: 3050.4 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No