Information card for entry 4037256

Structure parameters

• Formula: C20 H22 N2 O3 S
• Calculated formula: C20 H22 N2 O3 S
• SMILES: S(=O)(=O)(Nc1c2n(C(=O)C(C)(C)C)ccc2ccc1)c1ccc(cc1)C
• Title of publication: Iridium(III)-Catalyzed Regioselective C7-Amination of N-Pivaloylindoles with Sulfonoazides.
• Authors of publication: Xu, Lanting; Tan, Lushi; Ma, Dawei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10476 - 10483
• a: 13.63 ± 0.002 Å
• b: 9.0742 ± 0.0015 Å
• c: 15.598 ± 0.003 Å
• α: 90°
• β: 100.758 ± 0.004°
• γ: 90°
• Cell volume: 1895.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No