Information card for entry 1546522

Structure parameters

• Formula: C31 H26 Br2 N2 O2
• Calculated formula: C31 H26 Br2 N2 O2
• SMILES: Brc1cccc2N([C@H]3N(c4ccc(Br)cc4)[C@](c4ccccc4)(C(=O)OC)[C@@H](c12)C3)Cc1ccccc1.Brc1cccc2N([C@@H]3N(c4ccc(Br)cc4)[C@@](c4ccccc4)(C(=O)OC)[C@H](c12)C3)Cc1ccccc1
• 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: 9.7785 ± 0.0007 Å
• b: 24.6674 ± 0.0017 Å
• c: 11.7616 ± 0.0008 Å
• α: 90°
• β: 112.19 ± 0.002°
• γ: 90°
• Cell volume: 2626.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No