Information card for entry 4127674

Structure parameters

• Formula: C18 H15 Cl O2
• Calculated formula: C18 H15 Cl O2
• SMILES: Clc1cc2CC[C@H]3OC(=O)[C@@H]([C@H]3c2cc1)c1ccccc1
• 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: 5.662 ± 0.008 Å
• b: 11.423 ± 0.015 Å
• c: 11.586 ± 0.016 Å
• α: 90°
• β: 101.932 ± 0.019°
• γ: 90°
• Cell volume: 733.2 ± 1.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No