Information card for entry 1556031

Structure parameters

• Chemical name: 3-benzoyl-1,1-dioxo-1,2-benzothiazolidine
• Formula: C14 H9 N O3 S
• Calculated formula: C14 H9 N O3 S
• SMILES: S1(=O)(=O)N=C(C(=O)c2ccccc2)c2c1cccc2
• 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: 12.0277 ± 0.0005 Å
• b: 13.0209 ± 0.0004 Å
• c: 8.1447 ± 0.0003 Å
• α: 90°
• β: 106.121 ± 0.004°
• γ: 90°
• Cell volume: 1225.4 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No