Information card for entry 7158340

Structure parameters

• Formula: C21 H14 F3 N3 O7
• Calculated formula: C21 H14 F3 N3 O7
• SMILES: FC(F)(F)C1(NC(=O)n2c(=O)c3ccc(N(=O)=O)cc3c(c12)c1ccc(OC)cc1)C(=O)OC
• Title of publication: Lossen rearrangement by Rh(III)-catalyzed C-H activation/annulation of aryl hydroxamates with alkynes: access to quinolone-containing amino acid derivatives.
• Authors of publication: Petropavlovskikh, Dmitry A.; Vorobyeva, Daria V.; Godovikov, Ivan A.; Nefedov, Sergey E.; Filippov, Oleg A.; Osipov, Sergey N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 43
• Pages of publication: 9421 - 9426
• a: 18.8139 ± 0.0012 Å
• b: 13.3867 ± 0.0006 Å
• c: 15.4997 ± 0.0009 Å
• α: 90°
• β: 100.572 ± 0.003°
• γ: 90°
• Cell volume: 3837.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No