Information card for entry 4514250

Structure parameters

• Formula: C20 H20 O4
• Calculated formula: C20 H20 O4
• SMILES: O1[C@]2(O[C@@](O)(C=C2)CO)[C@@H]([C@H](C1)c1ccccc1)c1ccccc1
• Title of publication: Asymmetric Allylation of Furfural Derivatives: Synergistic Effect of Chiral Ligand and Organocatalyst on Stereochemical Control
• Authors of publication: Su, Yong-Liang; Han, Zhi-Yong; Li, Yu-Hui; Gong, Liu-Zhu
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 7917
• a: 5.6577 ± 0.0002 Å
• b: 8.9036 ± 0.0002 Å
• c: 32.5408 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.21 ± 0.08 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 300.68 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: 0.0493
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No