Information card for entry 7132800

Structure parameters

• Formula: C33 H28 F3 N3 O2
• Calculated formula: C33 H28 F3 N3 O2
• SMILES: O=C1N(c2c([C@]1(NCC(F)(F)F)CC(=C\c1ccccc1)/C(=O)Nc1ccccc1)cccc2)Cc1ccccc1
• Title of publication: Palladium-catalyzed enantioselective umpolung allylation of amido-tethered allylic carbonates with isatin-derived ketimines.
• Authors of publication: Wang, Lan; Lu, Mengxi; Li, Kuan; Yang, Sen; Wang, Lei; Guo, Hongchao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 27
• Pages of publication: 3729 - 3732
• a: 8.2405 ± 0.0001 Å
• b: 13.6044 ± 0.0003 Å
• c: 25.8384 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2896.67 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No