Information card for entry 4109685

Structure parameters

• Formula: C43 H53 N O5 P
• Calculated formula: C40 H46 N O5 P
• SMILES: P(=O)(c1cc(OC)cc(OCc2ccccc2)c1c1c(N(=O)=O)cccc1c1c(cccc1C)C)(C1CCCCC1)C1CCCCC1
• 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: 11.473 ± 0.0009 Å
• b: 8.8646 ± 0.0007 Å
• c: 36.722 ± 0.003 Å
• α: 90°
• β: 93.992 ± 0.001°
• γ: 90°
• Cell volume: 3725.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No