Information card for entry 4109690

Structure parameters

• Formula: C14 H10 Br N O2
• Calculated formula: C14 H10 Br N O2
• SMILES: Brc1cccc2NC(=O)c3c(c12)c(OC)ccc3
• Title of publication: Synthesis of Tetra-ortho-substituted, Phosphorus-Containing and Carbonyl-Containing Biaryls Utilizing a Diels-Alder Approach
• Authors of publication: Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9109 - 9116
• a: 9.788 ± 0.002 Å
• b: 9.0708 ± 0.0018 Å
• c: 14.037 ± 0.003 Å
• α: 90°
• β: 100.856 ± 0.003°
• γ: 90°
• Cell volume: 1224 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No