Information card for entry 7117670

Structure parameters

• Chemical name: 6-Bromo-2-(hydroxy-phenyl-methyl)-2H-quinoline-1-carboxylic acid ethyl ester
• Formula: C20 H20 Br N O3
• Calculated formula: C20 H20 Br N O3
• Title of publication: A highly enantioselective Mannich reaction of aldehydes with cyclic N-acyliminium ions by synergistic catalysis
• Authors of publication: Francesco Berti; Federico Malossi; Fabio Marchetti; Mauro Pineschi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13694
• a: 5.3126 ± 0.0008 Å
• b: 9.6321 ± 0.0013 Å
• c: 18.149 ± 0.003 Å
• α: 90°
• β: 92.117 ± 0.009°
• γ: 90°
• Cell volume: 928.1 ± 0.2 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: 0.0458
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No