Information card for entry 7155932

Structure parameters

• Formula: C27 H26 F N3 O7 S
• Calculated formula: C27 H26 F N3 O7 S
• SMILES: C1(=O)[C@@](c2ccccc2N1Cc1ccccc1)([C@](F)(N(=O)=O)S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
• Title of publication: The Enantioselective Addition of 1-Fluoro-1-nitro(phenylsulfonyl)methane to Isatin-Derived Ketimines
• Authors of publication: Urban, Michal; Franc, Michael; Hofmanova, Marketa; Cisarova, Ivana; Vesely, Jan
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 27.2206 ± 0.0007 Å
• b: 8.3665 ± 0.0002 Å
• c: 13.1113 ± 0.0003 Å
• α: 90°
• β: 114.033 ± 0.001°
• γ: 90°
• Cell volume: 2727.13 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No