Information card for entry 4130961

Structure parameters

• Formula: C21 H19 N O7 S
• Calculated formula: C21 H19 N O7 S
• SMILES: S(=O)(=O)(OC(=C\c1c2c([nH]c1C(=O)OC)cccc2)/C(=O)OC)c1ccc(cc1)C
• Title of publication: Direct Tryptophols Synthesis from 2-Vinylanilines and Alkynes via C≡C Triple Bond Cleavage and Dioxygen Activation.
• Authors of publication: Shen, Tao; Zhang, Yiqun; Liang, Yu-Feng; Jiao, Ning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13147 - 13150
• a: 8.8855 ± 0.0008 Å
• b: 17.9963 ± 0.0017 Å
• c: 13.146 ± 0.0012 Å
• α: 90°
• β: 105.177 ± 0.003°
• γ: 90°
• Cell volume: 2028.8 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No