Information card for entry 7108106

Structure parameters

• Formula: C21 H23 Cl N2 O4 S
• Calculated formula: C21 H23 Cl N2 O4 S
• SMILES: [C@H](c1ccccc1Cl)([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: 8.911 ± 0.004 Å
• b: 9.919 ± 0.004 Å
• c: 24.452 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2161.3 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No