Information card for entry 1565107

Structure parameters

• Formula: C25 H32 N2 O5 S
• Calculated formula: C25 H32 N2 O5 S
• SMILES: [S@@](=O)(=NC(=O)OC(C)(C)C)(c1c(cc(cc1)C(C)(C)C)/C=C/C(=O)OC)c1ncccc1C
• 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: 9.2225 ± 0.0002 Å
• b: 15.1104 ± 0.0003 Å
• c: 18.1484 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2529.08 ± 0.09 ų
• Cell temperature: 111 ± 15 K
• Ambient diffraction temperature: 111 ± 15 K
• Number of distinct elements: 5
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0345
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No