Information card for entry 1547112

Structure parameters

• Formula: C34 H31 Br N2 O4
• Calculated formula: C34 H31 Br N2 O4
• SMILES: Brc1ccc(N[C@]([C@@H]2c3c(N(Cc4ccccc4)C=C2C(=O)OCC)cccc3)(c2ccccc2)C(=O)OC)cc1.Brc1ccc(N[C@@]([C@H]2c3c(N(Cc4ccccc4)C=C2C(=O)OCC)cccc3)(c2ccccc2)C(=O)OC)cc1
• Title of publication: Regio- and Diastereoselective Three-Component Reactions via Trapping of Ammonium Ylides with N-Alkylquinolinium Salts: Synthesis of Multisubstituted Tetra- and Dihydroquinoline Derivatives.
• Authors of publication: Kang, Zhenghui; Zhang, Dan; Hu, Wenhao
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3783 - 3786
• a: 12.1984 ± 0.0004 Å
• b: 10.6577 ± 0.0004 Å
• c: 23.0168 ± 0.0008 Å
• α: 90°
• β: 102.007 ± 0.001°
• γ: 90°
• Cell volume: 2926.88 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No