Information card for entry 4127757

Structure parameters

• Formula: C17 H27 B O4
• Calculated formula: C17 H27 B O4
• SMILES: O=C1C[C@@H]2[C@@](OC[C@@]2(CB2OC(C(O2)(C)C)(C)C)C)(C=C1)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: 6.5292 ± 0.0002 Å
• b: 11.5538 ± 0.0003 Å
• c: 11.7344 ± 0.0003 Å
• α: 90°
• β: 101.71 ± 0.001°
• γ: 90°
• Cell volume: 866.79 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No