Information card for entry 1503320

Structure parameters

• Formula: C20 H17 Br2 N O
• Calculated formula: C20 H17 Br2 N O
• SMILES: Brc1c2nc3c(cc2cc(Br)c1)C[C@H](CC3)c1cc(OC)ccc1
• Title of publication: Catalytic enantioselective Friedländer condensations: facile access to quinolines with remote stereogenic centers.
• Authors of publication: Li, Le; Seidel, Daniel
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 5064 - 5067
• a: 7.3388 ± 0.0008 Å
• b: 15.918 ± 0.0018 Å
• c: 29.55 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3452 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0475
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No