Information card for entry 4120289

Structure parameters

• Formula: C17 H16 Br N O2 S
• Calculated formula: C17 H15 Br N O2 S
• SMILES: Brc1ccc(cc1)S(=O)(=O)N1[C@@H](Cc2ccccc12)C1CC1
• Title of publication: Chiral Phosphoric Acid-Catalyzed Oxidative Kinetic Resolution of Indolines Based on Transfer Hydrogenation to Imines
• Authors of publication: Kodai Saito; Yukihiro Shibata; Masahiro Yamanaka; Takahiko Akiyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11740 - 11743
• a: 8.8754 ± 0.0009 Å
• b: 11.0905 ± 0.0011 Å
• c: 33.563 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3303.7 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No