Information card for entry 7129793

Structure parameters

• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: Brc1cc(c2nc(C)ccc2)c(O)cc1
• Title of publication: Direct Arylation of N-heterocycles enabled by photoredox catalysis
• Authors of publication: Li, Heng-Hui; Li, Shaoyu; Cheng, Jun Kee; Xiang, Shao-Hua; Tan, Bin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.127 ± 0.002 Å
• b: 7.435 ± 0.003 Å
• c: 10.981 ± 0.004 Å
• α: 72.738 ± 0.011°
• β: 84.61 ± 0.012°
• γ: 67.998 ± 0.012°
• Cell volume: 515.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No