Information card for entry 4035135

Structure parameters

• Formula: C34 H32 O6
• Calculated formula: C34 H32 O6
• SMILES: O1[C@H](c2c(O)cccc2)[C@@H](C(=O)c2ccc(cc2)C(C)(C)C)[C@@H](c2c1cc1OCOc1c2)c1ccc(OC)cc1
• Title of publication: Enantioselective Formal [4 + 2] Annulation of ortho-Quinone Methides with ortho-Hydroxyphenyl α,β-Unsaturated Compounds.
• Authors of publication: Zhang, Jianlin; Liu, Xiaohua; Guo, Songsong; He, Changqiang; Xiao, Wanlong; Lin, Lili; Feng, Xiaoming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10175 - 10185
• a: 10.7835 ± 0.0003 Å
• b: 24.3459 ± 0.0005 Å
• c: 11.838 ± 0.0003 Å
• α: 90°
• β: 115.986 ± 0.004°
• γ: 90°
• Cell volume: 2793.67 ± 0.15 ų
• Cell temperature: 294.7 ± 0.5 K
• Ambient diffraction temperature: 294.7 ± 0.5 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: 0.0723
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No