Information card for entry 7240671

Structure parameters

• Formula: C22 H19 N O3 S
• Calculated formula: C22 H19 N O3 S
• Title of publication: One-pot synthesis of 2-hydroxymethylindoles via photoredox-catalyzed ketyl‒ynamide coupling/1,3-allylic alcohol transposition
• Authors of publication: Wang, Ze-Shu; Chen, Yang-Bo; Wang, Kun; Xu, Zhou; Ye, Long-Wu
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 14
• Pages of publication: 4483 - 4488
• a: 9.15686 ± 0.00013 Å
• b: 13.9511 ± 0.0002 Å
• c: 14.2096 ± 0.0002 Å
• α: 90°
• β: 101.125 ± 0.0014°
• γ: 90°
• Cell volume: 1781.14 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0377
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No