Information card for entry 1553746

Structure parameters

• Chemical name: (R)-6-methyl-N-(1-nitro-2-phenylpropan-2-yl)pyridine-2-sulfonamide
• Formula: C15 H17 N3 O4 S
• Calculated formula: C15 H17 N3 O4 S
• SMILES: Cc1cccc(n1)S(=O)(=O)N[C@@](c1ccccc1)(C)CN(=O)=O
• Title of publication: Highly enantioselective nitro-Mannich reaction of ketimines under phase-transfer catalysis
• Authors of publication: Wang, Bin; Xu, Tong; Zhu, Lei; Lan, Yu; Wang, Jingdong; Lu, Ning; Wei, Zhonglin; Lin, Yingjie; Duan, Haifeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1266
• a: 8.6132 ± 0.0015 Å
• b: 7.4744 ± 0.0014 Å
• c: 12.867 ± 0.003 Å
• α: 90°
• β: 109.429 ± 0.005°
• γ: 90°
• Cell volume: 781.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No