Information card for entry 7152548

Structure parameters

• Formula: C17 H16 Br N O
• Calculated formula: C17 H16 Br N O
• SMILES: Brc1ccc2N[C@H]([C@H](Cc2c1)C(=O)C)c1ccccc1
• Title of publication: Highly regio-, diastereo- and enantioselective one-pot gold/chiral Brønsted acid-catalysed cascade synthesis of bioactive diversely substituted tetrahydroquinolines.
• Authors of publication: Liu, Xin-Yuan; Xiao, Ya-Ping; Siu, Fung-Ming; Ni, Li-Chen; Chen, Yong; Wang, Lin; Che, Chi-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 35
• Pages of publication: 7208 - 7219
• a: 8.4384 ± 0.0003 Å
• b: 5.3564 ± 0.0002 Å
• c: 16.3563 ± 0.0005 Å
• α: 90°
• β: 93.619 ± 0.002°
• γ: 90°
• Cell volume: 737.82 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No