Information card for entry 1547074

Structure parameters

• Formula: C21 H29 Br N2 O3 S
• Calculated formula: C21 H29 Br N2 O3 S
• SMILES: [Br-].S(=O)(=O)(N1c2ccccc2[C@H]([N+](CC)(CC)CC)[C@H]1O)c1ccc(cc1)C.[Br-].S(=O)(=O)(N1c2ccccc2[C@@H]([N+](CC)(CC)CC)[C@@H]1O)c1ccc(cc1)C
• Title of publication: 2-Hydroxyindoline-3-triethylammonium Bromide: A Reagent for Formal C3-Electrophilic Reactions of Indoles.
• Authors of publication: Abe, Takumi; Suzuki, Takuro; Anada, Masahiro; Matsunaga, Shigeki; Yamada, Koji
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4275 - 4278
• a: 37.0871 ± 0.0009 Å
• b: 18.9011 ± 0.0004 Å
• c: 13.1357 ± 0.0003 Å
• α: 90°
• β: 106.015 ± 0.008°
• γ: 90°
• Cell volume: 8850.6 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No