Information card for entry 4127677

Structure parameters

• Chemical name: (3R,3aS,9bR)-8-chloro-3-phenyl-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
• Formula: C18 H15 Cl O2
• Calculated formula: C18 H15 Cl O2
• SMILES: Clc1cc2[C@@H]3OC(=O)[C@@H](c4ccccc4)[C@@H]3CCc2cc1
• 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: 6.74007 ± 0.00004 Å
• b: 24.03214 ± 0.00017 Å
• c: 8.74986 ± 0.00006 Å
• α: 90°
• β: 91.2367 ± 0.0006°
• γ: 90°
• Cell volume: 1416.96 ± 0.016 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No