Information card for entry 7155553

Structure parameters

• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: O1C([C@H](c2c1cc1OCOc1c2)/C=C/c1ccc(cc1)C)(CO)CO
• Title of publication: Enantioselective [4 + 1] cycloaddition of ortho-quinone methides and bromomalonates under phase-transfer catalysis.
• Authors of publication: Lian, Xiao-Lei; Adili, Alafate; Liu, Bin; Tao, Zhong-Lin; Han, Zhi-Yong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 3670 - 3673
• a: 5.6783 ± 0.0002 Å
• b: 18.1808 ± 0.0007 Å
• c: 34.1983 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3530.5 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No