Information card for entry 4131339

Structure parameters

• Formula: C30 H38 B2 N2 O4
• Calculated formula: C30 H38 B2 N2 O4
• SMILES: O1B(N2C=Cc3c(cccc3)[C@H]2[C@H]2N(B3OC(C(O3)(C)C)(C)C)C=Cc3c2cccc3)OC(C1(C)C)(C)C.O1B(N2C=Cc3c(cccc3)[C@@H]2[C@@H]2N(B3OC(C(O3)(C)C)(C)C)C=Cc3c2cccc3)OC(C1(C)C)(C)C
• 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: 15.1085 ± 0.0007 Å
• b: 10.0011 ± 0.0005 Å
• c: 19.4655 ± 0.0009 Å
• α: 90°
• β: 103.708 ± 0.002°
• γ: 90°
• Cell volume: 2857.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0596
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No