Information card for entry 1557115

Structure parameters

• Formula: C33 H26 O2
• Calculated formula: C33 H26 O2
• SMILES: O=C1[C@@]2(C(=C3[C@]1([C@H](c1c2cccc1)[C@@H]1C(=C3c2ccccc2)C=CC(=O)C1)C)c1ccccc1)C
• Title of publication: Catalytic asymmetric multiple dearomatizations of phenols enabled by a cascade 1,8-addition and Diels‒Alder reaction
• Authors of publication: Liu, Xihong; Zhang, Jingying; Bai, Lutao; Wang, Linqing; Yang, Dongxu; Wang, Rui
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 671 - 676
• a: 11.3659 ± 0.0004 Å
• b: 11.9259 ± 0.0004 Å
• c: 17.9314 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2430.58 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.01 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: 0.0273
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No