Information card for entry 7126001

Structure parameters

• Formula: C18 H14 Br N O2
• Calculated formula: C18 H14 Br N O2
• SMILES: Brc1cc(O)c(cc1)c1c(NC(=O)C)c2c(cc1)cccc2
• Title of publication: Ir(iii)-Catalyzed direct C-H functionalization of N-phenylacetamide with α-diazo quinones: a novel strategy for producing 2-hydroxy-2'-amino-1,2'-biaryl scaffolds.
• Authors of publication: Li, Xingjun; Wang, Jiang; Xie, Xiong; Dai, Wenhao; Han, Xu; Chen, Kaixian; Liu, Hong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 23
• Pages of publication: 3441 - 3444
• a: 8.3242 ± 0.0003 Å
• b: 12.6129 ± 0.0003 Å
• c: 28.2407 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2965.06 ± 0.15 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No