Information card for entry 4131338

Structure parameters

• Formula: C28 H24 B2 O4
• Calculated formula: C28 H24 B2 O4
• SMILES: B1(B2O[C@H]([C@H](c3ccccc3)O2)c2ccccc2)O[C@@H](c2ccccc2)[C@H](c2ccccc2)O1
• 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: 12.7229 ± 0.0008 Å
• b: 12.7229 ± 0.0008 Å
• c: 14.6505 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No