Information card for entry 7153057

Structure parameters

• Formula: C27 H25 F2 N O7 S2
• Calculated formula: C27 H25 F2 N O7 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)C[C@@]1(F)C(=O)N(c2c1cccc2F)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Enantioselective conjugate addition of 3-fluoro-oxindoles to vinyl sulfone: an organocatalytic access to chiral 3-fluoro-3-substituted oxindoles.
• Authors of publication: Dou, Xiaowei; Lu, Yixin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 32
• Pages of publication: 5217 - 5221
• a: 8.2718 ± 0.0007 Å
• b: 13.6799 ± 0.0013 Å
• c: 23.831 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2696.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No