Information card for entry 7243738

Structure parameters

• Formula: C15 H13 F N2 O3
• Calculated formula: C15 H13 F N2 O3
• SMILES: Fc1cc2nc3n(c2cc1OC)ccc(C(=O)OCC)c3
• Title of publication: Metal-free electrochemical [3 + 2] heteroannulation of anilines with pyridines enabled by dual C–H radical aminations
• Authors of publication: Luo, Mu-Jia; Ouyang, Xuan-Hui; Zhu, Yan-Ping; Li, Yang; Li, Jin-Heng
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 9024 - 9029
• a: 12.35 ± 0.03 Å
• b: 13.16 ± 0.03 Å
• c: 8.567 ± 0.018 Å
• α: 90°
• β: 93 ± 0.03°
• γ: 90°
• Cell volume: 1390 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2881
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No