Information card for entry 1544211

Structure parameters

• Formula: C14 H5 F6 N O2
• Calculated formula: C14 H5 F6 N O2
• 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: 7.5465 ± 0.0013 Å
• b: 7.9565 ± 0.0014 Å
• c: 22.733 ± 0.004 Å
• α: 84.375 ± 0.004°
• β: 89.317 ± 0.004°
• γ: 72.275 ± 0.004°
• Cell volume: 1293.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No