Information card for entry 4126334

Structure parameters

• Formula: C18 H34 B20 O
• Calculated formula: C18 H34 B20 O
• SMILES: c1ccccc1[C]1234[C]567(COC[C]89%10%11[C]%12%13%14(c%15ccccc%15)[BH]%15%169[BH]9%17%18[BH]%198%15[BH]8%15%11[BH]%11%10%13[BH]%10%13%14[BH]%12%169[BH]9%18%13[BH]8%11%10[BH]%17%19%159)[BH]892[BH]2%105[BH]5%116[BH]6%12%10[BH]%10%13%14[BH]%151([BH]375[BH]%11%12%13%15)[BH]49%14[BH]826%10
• Title of publication: Selective Catalytic B-H Arylation of o-Carboanyl Aldehydes by a Transient Directing Strategy.
• Authors of publication: Zhang, Xiaolei; Zheng, Hongning; Li, Jie; Xu, Fei; Zhao, Jing; Yan, Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 19.016 ± 0.0013 Å
• b: 13.826 ± 0.001 Å
• c: 20.5909 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5413.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No