Information card for entry 4030708

Structure parameters

• Chemical name: 1-tosyl-2,3,5,6,7,7a-hexahydro-1H-indole
• Formula: C15 H19 N O2 S
• Calculated formula: C15 H19 N O2 S
• SMILES: N1(CCC2=CCCCC12)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Aza-Wacker-Type Reaction between Electron-Deficient Olefins and N-Alkylsulfonamides.
• Authors of publication: Hu, Huayou; Tian, Jiaxin; Liu, Yun; Liu, Yong; Shi, Fei; Wang, Xiang; Kan, Yuhe; Wang, Chao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2842 - 2847
• a: 12.3418 ± 0.0014 Å
• b: 12.5826 ± 0.0014 Å
• c: 9.6895 ± 0.0012 Å
• α: 90°
• β: 106.033 ± 0.002°
• γ: 90°
• Cell volume: 1446.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No