Information card for entry 1544210

Structure parameters

• Formula: C42 H22 F14 N2 Na O7
• Calculated formula: C42 H22 F14 N2 Na O7
• SMILES: C(=O)(Nc1c(F)c(F)c(c(F)c1F)C(F)(F)F)c1ccc(cc1O)C(=O)c1ccccc1.FC(F)(F)c1c(F)c(F)c(NC(=O)c2ccc(cc2O)C(=O)c2ccccc2)c(F)c1F.[Na+].O
• Title of publication: Identification of monodentate oxazoline as a ligand for copper-promoted ortho-C‒H hydroxylation and amination
• Authors of publication: Shang, Ming; Shao, Qian; Sun, Shang-Zheng; Chen, Yan-Qiao; Xu, Hui; Dai, Hui-Xiong; Yu, Jin-Quan
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1469
• a: 10.857 ± 0.002 Å
• b: 15.141 ± 0.003 Å
• c: 17.359 ± 0.003 Å
• α: 108.566 ± 0.004°
• β: 96.63 ± 0.004°
• γ: 96.91 ± 0.004°
• Cell volume: 2649.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No