Information card for entry 1553745

Structure parameters

• Chemical name: (E)-6-methyl-N-(1-phenylethylidene)pyridine-2-sulfonamide
• Formula: C14 H14 N2 O2 S
• Calculated formula: C14 H14 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(/c1ccccc1)C)c1nc(ccc1)C
• 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: 6.121 ± 0.005 Å
• b: 8.835 ± 0.007 Å
• c: 13.265 ± 0.012 Å
• α: 83.14 ± 0.02°
• β: 79.6 ± 0.02°
• γ: 72.93 ± 0.02°
• Cell volume: 672.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No