Information card for entry 4127673

Structure parameters

• Chemical name: (3R,3aS,9bR)-3-methyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
• Formula: C13 H14 O2
• Calculated formula: C13 H14 O2
• SMILES: O1C(=O)[C@@H]([C@H]2[C@@H]1c1c(cccc1)CC2)C
• 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: 5.0322 ± 0.0001 Å
• b: 13.0715 ± 0.0002 Å
• c: 16.2633 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1069.77 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0319
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No