Information card for entry 7119330

Structure parameters

• Formula: C16 H12 F N O2
• Calculated formula: C16 H12 F N O2
• SMILES: c1ccccc1C1=NC(CF)(c2ccccc2)OC1=O
• Title of publication: Gold(i)-catalyzed 6-endo-dig azide-yne cyclization: efficient access to 2H-1,3-oxazines.
• Authors of publication: Lonca, Geoffroy Hervé; Tejo, Ciputra; Chan, Hui Ling; Chiba, Shunsuke; Gagosz, Fabien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 736 - 739
• a: 12.1739 ± 0.0003 Å
• b: 11.0034 ± 0.0003 Å
• c: 9.8232 ± 0.0003 Å
• α: 90°
• β: 90.269 ± 0.002°
• γ: 90°
• Cell volume: 1315.85 ± 0.06 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No