Information card for entry 7240266

Structure parameters

• Formula: C22 H23 N O4
• Calculated formula: C22 H23 N O4
• SMILES: c1cccc2c1c(c(c1ccccc1)n2C)C(C(=O)OCC)C(=O)OCC
• Title of publication: Visible-light-induced photocatalyst-free C-3 functionalization of indoles with diethyl bromomalonate
• Authors of publication: Gu, Guangmiao; Huang, Mengmeng; Kim, Jung Keun; Zhang, Jianye; Li, Yabo; Wu, Yangjie
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 2543 - 2548
• a: 13.2745 ± 0.0008 Å
• b: 7.8001 ± 0.0002 Å
• c: 24.2247 ± 0.0014 Å
• α: 90°
• β: 129.278 ± 0.01°
• γ: 90°
• Cell volume: 1941.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.063
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No