Information card for entry 4026272

Structure parameters

• Chemical name: [2R,(S)S]-2-Methyl-3-oxo-2-[2-(p-tolylsulfinyl)phenyl]butanenitrile
• Formula: C18 H17 N O2 S
• Calculated formula: C18 H17 N O2 S
• SMILES: S(c1ccc(cc1)C)(c1ccccc1[C@@](C#N)(C)C(=O)C)=O
• Title of publication: Asymmetric Synthesis of Benzylic Quaternary Difunctionalized Carbons Mediated by a Remote Sulfinyl Group
• Authors of publication: José Luis García Ruano; Esther Torrente; Ana M. Martín-Castro
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3597 - 3603
• a: 8.0786 ± 0.0002 Å
• b: 8.0786 ± 0.0002 Å
• c: 48.3211 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3153.62 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No