Information card for entry 4131337

Structure parameters

• Formula: C24 H20 N2 O3
• Calculated formula: C24 H20 N2 O3
• SMILES: CC(=O)N1C=Cc2ccccc2[C@H]1[C@H]1N(C(=O)C)C=Cc2ccccc12.COC
• Title of publication: Practical and Asymmetric Reductive Coupling of Isoquinolines Templated by Chiral Diborons.
• Authors of publication: Chen, Dongping; Xu, Guangqing; Zhou, Qinghai; Chung, Lung Wa; Tang, Wenjun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 29
• Pages of publication: 9767 - 9770
• a: 14.5702 ± 0.001 Å
• b: 6.0644 ± 0.0009 Å
• c: 10.9344 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 966.16 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No