Information card for entry 1503306

Structure parameters

• Formula: C20 H26 F5 N O3 S
• Calculated formula: C20 H26 F5 N O3 S
• SMILES: S(N1[C@@H](CC(=O)OC(C)(C)C)c2ccccc2[C@H]1C(C(F)(F)F)(F)F)(=O)C(C)(C)C
• Title of publication: Tandem nucleophilic addition-intramolecular aza-Michael reaction: facile synthesis of chiral fluorinated isoindolines.
• Authors of publication: Fustero, Santos; Moscardó, Javier; Sánchez-Roselló, María; Rodríguez, Elsa; Barrio, Pablo
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 23
• Pages of publication: 5494 - 5497
• a: 10.2709 ± 0.0003 Å
• b: 10.5742 ± 0.0003 Å
• c: 19.7677 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2146.9 ± 0.11 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: 0.0254
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No