Information card for entry 1565909

Structure parameters

• Formula: C12 H9 Br F N3 O
• Calculated formula: C12 H9 Br F N3 O
• SMILES: Brc1ccc(cc1)[C@@](F)(c1ncccn1)C(=O)N
• Title of publication: Ring-opening fluorination of bicyclic azaarenes
• Authors of publication: Komatsuda, Masaaki; Suto, Ayane; Kondo, Hiroki; Takada, Hiroyuki; Kato, Kenta; Saito, Bunnai; Yamaguchi, Junichiro
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 665 - 670
• a: 8.0916 ± 0.0006 Å
• b: 6.0738 ± 0.0005 Å
• c: 12.9097 ± 0.001 Å
• α: 90°
• β: 105.671 ± 0.007°
• γ: 90°
• Cell volume: 610.89 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No