Information card for entry 1563162

Structure parameters

• Formula: C17 H10 F2 O2
• Calculated formula: C17 H10 F2 O2
• SMILES: Fc1oc(=O)c(c(c1)c1ccccc1)c1ccc(F)cc1
• Title of publication: Alkynyl Triazenes Enable Divergent Syntheses of 2-Pyrones
• Authors of publication: Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.16235 ± 0.00012 Å
• b: 18.5749 ± 0.0004 Å
• c: 11.4059 ± 0.0002 Å
• α: 90°
• β: 97.2906 ± 0.0017°
• γ: 90°
• Cell volume: 1295.02 ± 0.04 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No