Information card for entry 4518820

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: O=C1[C@@H]2[C@@H]3[C@]4(OC[C@@H]3C[C@@]2(O[C@H]4C1)c1ccccc1)C
• 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: 6.5335 ± 0.0004 Å
• b: 9.7082 ± 0.0006 Å
• c: 21.2586 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1348.4 ± 0.14 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: cukα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No