Information card for entry 4105508

Structure parameters

• Formula: C26 H26 N2 O
• Calculated formula: C26 H26 N2 O
• SMILES: N1(CC[C@@H]2[C@H]1c1ccccc1N([C@H]2c1ccccc1)C(=O)C)Cc1ccccc1.N1(CC[C@H]2[C@@H]1c1ccccc1N([C@@H]2c1ccccc1)C(=O)C)Cc1ccccc1
• Title of publication: Kinetic Resolution of 2,3-Dihydro-2-substituted 4-Quinolones by Palladium-Catalyzed Asymmetric Allylic Alkylation
• Authors of publication: Bai-Lin Lei; Chang-Hua Ding; Xiao-Fei Yang; Xiao-Long Wan; Xue-Long Hou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 18250 - 18251
• a: 9.9194 ± 0.0012 Å
• b: 13.9201 ± 0.0017 Å
• c: 15.389 ± 0.0019 Å
• α: 90°
• β: 101.192 ± 0.003°
• γ: 90°
• Cell volume: 2084.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No