Information card for entry 1508639

Structure parameters

• Formula: C22 H17 F3 N2 O5 S
• Calculated formula: C22 H17 F3 N2 O5 S
• SMILES: S(=O)(=O)(C(F)(F)F)Oc1c(cccc1)NC(=O)C(=N\c1ccc(cc1)OC)\c1ccccc1
• Title of publication: Synthesis of enantiomerically enriched 3-amino-2-oxindoles through a palladium-mediated asymmetric intramolecular arylation of α-ketimino amides.
• Authors of publication: Tolstoy, Päivi; Lee, Samantha X. Y.; Sparr, Christof; Ley, Steven V.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4810 - 4813
• a: 6.1607 ± 0.0002 Å
• b: 15.6317 ± 0.0007 Å
• c: 11.1413 ± 0.0005 Å
• α: 90°
• β: 90.347 ± 0.002°
• γ: 90°
• Cell volume: 1072.91 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No