Information card for entry 7158342

Structure parameters

• Formula: C29 H24.5 Cl2 F3 N2 O5
• Calculated formula: C29 H24.5 Cl2 F3 N2 O5
• SMILES: ClCCl.FC(F)(F)C(NC(=O)OCc1ccccc1)(C(=O)OC)c1c(=O)[nH]c2ccc(C)cc2c1c1ccccc1
• 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: 10.8152 ± 0.0008 Å
• b: 16.2213 ± 0.0011 Å
• c: 32.017 ± 0.002 Å
• α: 90°
• β: 93.774 ± 0.002°
• γ: 90°
• Cell volume: 5604.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No