Information card for entry 4109689

Structure parameters

• Formula: C24 H19 Br N2 O6
• Calculated formula: C24 H19 Br N2 O6
• SMILES: Brc1cccc(N(=O)=O)c1c1c(OC)cccc1C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• 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: 10.5941 ± 0.0013 Å
• b: 10.6543 ± 0.0013 Å
• c: 11.8832 ± 0.0015 Å
• α: 96.817 ± 0.002°
• β: 116.02 ± 0.002°
• γ: 104.097 ± 0.002°
• Cell volume: 1129.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No