Information card for entry 4127671

Structure parameters

• Chemical name: (1S,3aR,9bS)-9-Methoxy-1-phenyl-3a,4,5,9b-tetrahydronaphtho[2,1-b]furan-2(1H)-one
• Formula: C19 H18 O3
• Calculated formula: C19 H18 O3
• SMILES: O(C)c1c2c(ccc1)[C@@H]1[C@@H](c3ccccc3)C(=O)O[C@@H]1CC2
• Title of publication: Multiple Absolute Stereocontrol in Cascade Lactone Formation via Dynamic Kinetic Resolution Driven by the Asymmetric Transfer Hydrogenation of Keto Acids with Oxo-Tethered Ruthenium Catalysts.
• Authors of publication: Touge, Taichiro; Sakaguchi, Kazuhiko; Tamaki, Nao; Nara, Hideki; Yokozawa, Tohru; Matsumura, Kazuhiko; Kayaki, Yoshihito
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16354 - 16361
• a: 7.7036 ± 0.0001 Å
• b: 6.1633 ± 0.0001 Å
• c: 15.5653 ± 0.0002 Å
• α: 90°
• β: 90.67 ± 0.001°
• γ: 90°
• Cell volume: 738.984 ± 0.018 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0531
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No