Information card for entry 4130962

Structure parameters

• Formula: C21 H21 N O7 S
• Calculated formula: C21 H21 N O7 S
• SMILES: S(=O)(=O)(OC(Cc1c([nH]c2c1cccc2)C(=O)OC)C(=O)OC)c1ccc(C)cc1
• 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: 11.7697 ± 0.0004 Å
• b: 14.8198 ± 0.0005 Å
• c: 13.0749 ± 0.0004 Å
• α: 90°
• β: 107.482 ± 0.001°
• γ: 90°
• Cell volume: 2175.25 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No