Information card for entry 7108105

Structure parameters

• Formula: C21 H24 N2 O4 S
• Calculated formula: C21 H24 N2 O4 S
• SMILES: [C@H](c1ccccc1)([C@@](C)(C#N)S(=O)(=O)c1ccccc1)NC(=O)OC(C)(C)C
• Title of publication: Catalytic asymmetric Mannich-type reactions of alpha-cyano alpha-sulfonyl carbanions
• Authors of publication: Kohsuke Ohmatsu; Ayano Goto; Takashi Ooi
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7913
• a: 13.817 ± 0.002 Å
• b: 10.8098 ± 0.0016 Å
• c: 14.445 ± 0.002 Å
• α: 90°
• β: 99.403 ± 0.003°
• γ: 90°
• Cell volume: 2128.5 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No