Information card for entry 4127755

Structure parameters

• Formula: C16 H27 B O4
• Calculated formula: C16 H27 B O4
• SMILES: O1[C@@]2([C@H]([C@H](C1)CB1OC(C(O1)(C)C)(C)C)C[C@H](O)C=C2)C
• Title of publication: Rhodium(III)-Catalyzed Asymmetric Borylative Cyclization of Cyclohexadienone-Containing 1,6-Dienes: An Experimental and DFT Study.
• Authors of publication: Tan, Yun-Xuan; Zhang, Fang; Xie, Pei-Pei; Zhang, Shuo-Qing; Wang, Yi-Fan; Li, Qing-Hua; Tian, Ping; Hong, Xin; Lin, Guo-Qiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12770 - 12779
• a: 6.2022 ± 0.0002 Å
• b: 12.0562 ± 0.0005 Å
• c: 11.3655 ± 0.0004 Å
• α: 90°
• β: 92.957 ± 0.002°
• γ: 90°
• Cell volume: 848.72 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 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: 0.0893
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No