Information card for entry 7155524

Structure parameters

• Formula: C22 H20 F2 N2 O4
• Calculated formula: C22 H20 F2 N2 O4
• SMILES: c1c(cccc1N(C(=O)OC(C)(C)C)C(=C)C1=CN(C(=O)O1)c1cc(ccc1)F)F
• Title of publication: Pd/Cu-Catalyzed tandem head-to-tail dimerization/cycloisomerization of terminal ynamides for the synthesis of 5-vinyloxazolones.
• Authors of publication: Tang, Luning; Huang, Hai; Xi, Yang; He, Guangke; Zhu, Hongjun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 2923 - 2930
• a: 9.3577 ± 0.0008 Å
• b: 11.409 ± 0.0009 Å
• c: 11.7512 ± 0.0008 Å
• α: 63.086 ± 0.002°
• β: 75.619 ± 0.002°
• γ: 69.263 ± 0.002°
• Cell volume: 1040.37 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No