Information card for entry 4034650

Structure parameters

• Formula: C33 H39 N O3
• Calculated formula: C33 H39 N O3
• SMILES: Oc1c(cc(cc1C(C)(C)C)[C@@H]1[C@@H]2[C@@](Oc3c1cccc3)(NC(=O)C)c1ccccc1CC2)C(C)(C)C
• Title of publication: Asymmetric Cycloaddition of ortho-Hydroxyphenyl-Substituted para-Quinone Methides and Enamides Catalyzed by Chiral Phosphoric Acid.
• Authors of publication: Yang, Guo-Hui; Zhao, Qun; Zhang, Zhi-Pei; Zheng, Han-Liang; Chen, Li; Li, Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7883 - 7893
• a: 9.1234 ± 0.0001 Å
• b: 16.3488 ± 0.0001 Å
• c: 37.5189 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5596.19 ± 0.08 ų
• Cell temperature: 295.15 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 4
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No