Information card for entry 7119769

Structure parameters

• Formula: C25 H20 Br2 N2 O3
• Calculated formula: C25 H20 Br2 N2 O3
• SMILES: Brc1ccc(C(=O)CCN2C(=O)N(c3ccccc23)CCC(=O)c2ccc(Br)cc2)cc1
• Title of publication: Metal-free nitroxyl radical-mediated β-C(sp(3))-H amination of saturated ketones with heteroaryl halides: multiple roles of TEMPO.
• Authors of publication: Qian, Ping; Deng, Yu; Mei, Haibo; Han, Jianlin; Pan, Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 2958 - 2961
• a: 25.738 ± 0.008 Å
• b: 5.4772 ± 0.0017 Å
• c: 15.984 ± 0.005 Å
• α: 90°
• β: 97.927 ± 0.005°
• γ: 90°
• Cell volume: 2231.8 ± 1.2 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: 0.0709
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No