Information card for entry 1512052

Structure parameters

• Formula: C17 H23 N O4 S
• Calculated formula: C17 H23 N O4 S
• SMILES: S(C)[C@@]1([C@H](NC(=O)OC(C)(C)C)c2ccccc2)C(=O)OCC1
• Title of publication: Direct Catalytic Asymmetric Mannich-Type Reaction of α-Sulfanyl Lactones.
• Authors of publication: Takechi, Sho; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2632 - 2635
• a: 6.42235 ± 0.00012 Å
• b: 10.7946 ± 0.0002 Å
• c: 24.6088 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.05 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No