Information card for entry 4106055

Structure parameters

• Formula: C21 H22 Br N O4
• Calculated formula: C21 H22 Br N O4
• SMILES: Brc1cc2CC([C@](C)(c3ccccc3)N(c2cc1)C)(C(=O)OC)C(=O)OC
• Title of publication: Selective Activation of Enantiotopic C(sp3)-Hydrogen by Means of Chiral Phosphoric Acid: Asymmetric Synthesis of Tetrahydroquinoline Derivatives
• Authors of publication: Keiji Mori; Kensuke Ehara; Kazuki Kurihara; Takahiko Akiyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6166 - 6169
• a: 9.0827 ± 0.0012 Å
• b: 11.2356 ± 0.0014 Å
• c: 18.831 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1921.7 ± 0.4 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: 0.0311
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No