Information card for entry 4120291

Structure parameters

• Formula: C18 H18 Br N O2 S
• Calculated formula: C18 H18 Br N O2 S
• SMILES: Brc1ccc(cc1)S(=O)(=O)N1[C@@H]2CCCC[C@@H]2c2c1cccc2
• 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: 9.9478 ± 0.0019 Å
• b: 18.536 ± 0.004 Å
• c: 19.126 ± 0.004 Å
• α: 90°
• β: 104.413 ± 0.003°
• γ: 90°
• Cell volume: 3415.7 ± 1.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No