Information card for entry 1556033

Structure parameters

• Chemical name: cis-(3R,4R)-4-hydroxy-3-phenyl-1,1-dioxo- 2H-1,2-benzothiazinane
• Formula: C14 H12 N O3 S
• Calculated formula: C14 H12 N O3 S
• SMILES: S1(=O)(=O)N[C@@H]([C@H](O)c2c1cccc2)c1ccccc1
• Title of publication: Stereopure Functionalized Benzosultams via Ruthenium(II)-Catalyzed Dynamic Kinetic Resolution-Asymmetric Transfer Hydrogenation.
• Authors of publication: Jeran, Marko; Cotman, Andrej Emanuel; Stephan, Michel; Mohar, Barbara
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2042 - 2045
• a: 9.4952 ± 0.0003 Å
• b: 13.78766 ± 0.00017 Å
• c: 23.3234 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3053.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No