Information card for entry 4132125

Structure parameters

• Formula: C9 H14 B10 O
• Calculated formula: C9 H14 B10 O
• SMILES: O=C1[C]2345[CH]678[BH]9%102[BH]2%113[B]3%124(c4c1cccc4)[BH]156[BH]45%12[BH]6%113[BH]3%102[BH]279[BH]814[BH]5632
• Title of publication: Enantioselective Synthesis of Chiral-at-Cage o-Carboranes via Pd-Catalyzed Asymmetric B-H Substitution.
• Authors of publication: Cheng, Ruofei; Li, Bowen; Wu, Jie; Zhang, Jie; Qiu, Zaozao; Tang, Wenjun; You, Shu-Li; Tang, Yong; Xie, Zuowei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4508 - 4511
• a: 10.7015 ± 0.0003 Å
• b: 22.7815 ± 0.0005 Å
• c: 11.3703 ± 0.0003 Å
• α: 90°
• β: 102.692 ± 0.001°
• γ: 90°
• Cell volume: 2704.3 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No