Information card for entry 1519496

Structure parameters

• Formula: C22 H20 Br N
• Calculated formula: C22 H20 Br N
• SMILES: Brc1cc2[C@H]([C@H]([C@H](Nc2cc1)c1ccccc1)C)c1ccccc1
• Title of publication: Cis-selective and highly enantioselective hydrogenation of 2,3,4-trisubstituted quinolines.
• Authors of publication: Zhang, Zhenhua; Du, Haifeng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2816 - 2819
• a: 6.134 ± 0.003 Å
• b: 7.123 ± 0.004 Å
• c: 10.777 ± 0.006 Å
• α: 102.328 ± 0.008°
• β: 106.299 ± 0.008°
• γ: 90.659 ± 0.007°
• Cell volume: 440.2 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No