Information card for entry 4125644

Structure parameters

• Formula: C14 H8 N O2
• Calculated formula: C15 H9 O2
• SMILES: c1(ccc(C(=O)c2ccc(C#C)cc2)cc1)O
• Title of publication: Visible Light Copper Photoredox-Catalyzed Aerobic Oxidative Coupling of Phenols and Terminal Alkynes: Regioselective Synthesis of Functionalized Ketones via C≡C Triple Bond Cleavage.
• Authors of publication: Sagadevan, Arunachalam; Charpe, Vaibhav Pramod; Ragupathi, Ayyakkannu; Hwang, Kuo Chu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2896 - 2899
• a: 11.08 ± 0.007 Å
• b: 27.686 ± 0.016 Å
• c: 9.526 ± 0.006 Å
• α: 90°
• β: 96.376 ± 0.014°
• γ: 90°
• Cell volume: 2904 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No