Information card for entry 4119739

Structure parameters

• Formula: C12 H10 Br N O
• Calculated formula: C12 H10 Br N O
• SMILES: Brc1cccc(c1N)c1ccccc1O
• Title of publication: Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2-Amino-2'-hydroxy-1,1'-biaryls and Mechanism by DFT Calculations
• Authors of publication: Hongyin Gao; Daniel H. Ess; Muhammed Yousufuddin; László Kürti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7086 - 7089
• a: 4.6597 ± 0.0012 Å
• b: 13.388 ± 0.003 Å
• c: 16.692 ± 0.004 Å
• α: 90°
• β: 100.364 ± 0.006°
• γ: 90°
• Cell volume: 1024.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No