Information card for entry 4120290

Structure parameters

• Formula: C16 H14 Br N O
• Calculated formula: C16 H14 Br N O
• SMILES: Brc1ccc(C(=O)N2[C@@H](Cc3ccccc23)C)cc1
• 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: 8.539 ± 0.003 Å
• b: 9.408 ± 0.003 Å
• c: 17.039 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1368.8 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No