Information card for entry 7118632

Structure parameters

• Chemical name: (R)-3-(4-fluorophenyl)-3-(o-tolylthio)isoindolin-1-one
• Formula: C21 H15 F N O S
• Calculated formula: C21 H15 F N O S
• SMILES: S([C@]1(NC(=O)c2c1cccc2)c1ccc(F)cc1)c1c(C)cccc1
• Title of publication: Chiral Brønsted acid-catalysed enantioselective synthesis of isoindolinone-derived N(acyl),S-acetals.
• Authors of publication: Suć, Josipa; Dokli, Irena; Gredičak, Matija
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2071 - 2074
• a: 7.7128 ± 0.0001 Å
• b: 8.5049 ± 0.0001 Å
• c: 26.8442 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1760.89 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No