Information card for entry 1563160

Structure parameters

• Formula: C17 H10 Cl F O2
• Calculated formula: C17 H10 Cl F O2
• SMILES: Clc1ccc(c2cc(F)oc(=O)c2c2ccccc2)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: 5.82517 ± 0.00017 Å
• b: 19.3273 ± 0.0005 Å
• c: 11.7017 ± 0.0003 Å
• α: 90°
• β: 92.745 ± 0.003°
• γ: 90°
• Cell volume: 1315.92 ± 0.06 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No