Information card for entry 4518825

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O1[C@]2(C)[C@H]3[C@H]([C@](O)(c4ccccc4)C[C@H]3C1)C(=O)C=C2
• Title of publication: Rhodium(III)-Catalyzed Asymmetric Reductive Cyclization of Cyclohexadienone-Containing 1,6-Dienes via an Anti-Michael/Michael Cascade Process
• Authors of publication: Xu, Hao; Tan, Yun-Xuan; Xie, Pei-Pei; Ding, Rui; Liao, Qi; Zhang, Jian-Wei; Li, Qing-Hua; Wang, Yu-Hui; Hong, Xin; Lin, Guo-Qiang; Tian, Ping
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 8015 - 8022
• a: 7.7829 ± 0.0003 Å
• b: 6.2561 ± 0.0003 Å
• c: 14.2118 ± 0.0006 Å
• α: 90°
• β: 91.797 ± 0.002°
• γ: 90°
• Cell volume: 691.64 ± 0.05 ų
• Cell temperature: 270 ± 2 K
• Ambient diffraction temperature: 270 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No