Information card for entry 7129143

Structure parameters

• Chemical name: (E,E)-1,3-distyryl-5-fluorouracil
• Formula: C20 H15 F N2 O2
• Calculated formula: C20 H15 F N2 O2
• SMILES: FC1C(=O)N(C(=O)N(/C=C/c2ccccc2)C=1)/C=C/c1ccccc1
• Title of publication: Cu-catalyzed C(sp2)-N-bond coupling of boronic acids and cyclic imides
• Authors of publication: Berntsen, Linn Neerbye; Nordbø Solvi, Thomas; Sørnes, Kristian; Wragg, David S.; Sandtorv, Alexander Harald H.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 33.8915 ± 0.001 Å
• b: 33.8915 ± 0.001 Å
• c: 7.0535 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7016.4 ± 1.3 ų
• Cell temperature: 99.9 K
• Ambient diffraction temperature: 99.9 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No