Information card for entry 4519267

Structure parameters

• Formula: C22 H15 Cl N2 O
• Calculated formula: C22 H15 Cl N2 O
• SMILES: Clc1cccc2c(c(nnc12)c1ccccc1C(=O)C)c1ccccc1
• Title of publication: Organocatalytic Electrosynthesis of Cinnolines through Cascade Radical Cyclization and Migration
• Authors of publication: Cai, Chen; Lu, Yi; Yuan, Chengcheng; Fang, Zheng; Yang, Xiaobing; Liu, Chengkou; Guo, Kai
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2021
• Journal volume: 9
• Journal issue: 50
• Pages of publication: 16989 - 16996
• a: 31.3976 ± 0.0009 Å
• b: 6.9692 ± 0.0002 Å
• c: 19.2078 ± 0.0005 Å
• α: 90°
• β: 125.086 ± 0.002°
• γ: 90°
• Cell volume: 3439.25 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No