Information card for entry 1553948

Structure parameters

• Formula: C17 H15.5 N2 O3.5 S
• Calculated formula: C17 H15.5 N2 O3.5 S
• SMILES: S1(=O)(=O)NC(c2[nH]c3c(cccc3)c2C)(c2c1cccc2)CO.O
• Title of publication: Enantioselective Friedel–Crafts C2-alkylation of 3-substituted indoles with trifluoropyruvates and cyclic N-sulfonyl α-ketiminoesters
• Authors of publication: Huang, Bing-Bing; Wu, Liang; Liu, Ren-Rong; Xing, Ling-Ling; Liang, Ren-Xiao; Jia, Yi-Xia
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 929
• a: 13.1217 ± 0.0007 Å
• b: 8.2301 ± 0.0004 Å
• c: 15.9865 ± 0.0009 Å
• α: 90°
• β: 109.525 ± 0.006°
• γ: 90°
• Cell volume: 1627.15 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0764
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No