Information card for entry 1554358

Structure parameters

• Formula: C20 H22 O5
• Calculated formula: C20 H22 O5
• SMILES: COc1cc2c([C@H](c3ccc(cc3)OC)[C@H](O2)C(=C)CO)cc1OC
• Title of publication: Phosphine-mediated enantioselective [4 + 1] annulations between ortho-quinone methides and Morita–Baylis–Hillman carbonates
• Authors of publication: Cheng, Yuyu; Fang, Zhiqiang; Li, Wenjun; Li, Pengfei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2728
• a: 12.874 ± 0.0005 Å
• b: 4.9 ± 0.0002 Å
• c: 13.9299 ± 0.0006 Å
• α: 90°
• β: 93.36 ± 0.003°
• γ: 90°
• Cell volume: 877.22 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.079
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No