Information card for entry 4035386

Structure parameters

• Formula: C11 H6 Br F3 N2 O2
• Calculated formula: C11 H6 Br F3 N2 O2
• SMILES: Brc1cccc2c1nc(c(C(=O)OC)n2)C(F)(F)F
• Title of publication: Potassium Iodide-Promoted One-Pot Synthesis of Fluoroalkylated Quinoxalines via a Tandem Michael Addition/Azidation/Cycloamination Approach.
• Authors of publication: Wu, Jun; Zhang, Hui; Ding, Xiao; Tan, Xuefei; Chen, Jie; He, Weimin; Deng, Hongmei; Song, Liping; Shen, Hong C.; Cao, Weiguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9422 - 9429
• a: 4.905 ± 0.013 Å
• b: 18.25 ± 0.05 Å
• c: 13.37 ± 0.03 Å
• α: 90°
• β: 90.86 ± 0.03°
• γ: 90°
• Cell volume: 1197 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No