Information card for entry 1565106

Structure parameters

• Formula: C28 H28 N2 O4 S
• Calculated formula: C28 H28 N2 O4 S
• SMILES: [S@](=O)(=NC(=O)OC(C)(C)C)(c1ncccc1C)c1c(ccc(OC)c1)c1cc2c(cccc2)cc1
• Title of publication: Kinetic resolution of sulfur-stereogenic sulfoximines by Pd(ii)–MPAA catalyzed C–H arylation and olefination
• Authors of publication: Mukherjee, Kallol; Grimblat, Nicolas; Sau, Somratan; Ghosh, Koushik; Shankar, Majji; Gandon, Vincent; Sahoo, Akhila K.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 22.7073 ± 0.0005 Å
• b: 22.7073 ± 0.0005 Å
• c: 9.0908 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4059.42 ± 0.15 ų
• Cell temperature: 292 ± 110 K
• Ambient diffraction temperature: 292 ± 110 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No