Information card for entry 1512572

Structure parameters

• Formula: C23 H22 Br N3 O2 S
• Calculated formula: C23 H22 Br N3 O2 S
• SMILES: Brc1ccccc1N[C@]12c3c(N[C@H]1N(S(=O)(=O)c1ccc(cc1)C)CC2)cccc3.Brc1ccccc1N[C@@]12c3c(N[C@@H]1N(S(=O)(=O)c1ccc(cc1)C)CC2)cccc3
• Title of publication: I2/TBHP-Catalyzed Chemoselective Amination of Indoles
• Authors of publication: Cai, Zhong-Jian; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5226
• a: 9.1909 ± 0.001 Å
• b: 29.712 ± 0.003 Å
• c: 8.0681 ± 0.0008 Å
• α: 90°
• β: 107.905 ± 0.011°
• γ: 90°
• Cell volume: 2096.5 ± 0.4 ų
• Cell temperature: 179.7 ± 0.5 K
• Ambient diffraction temperature: 179.7 ± 0.5 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: 0.0644
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No