Information card for entry 4125643

Structure parameters

• Formula: C13 H10 O2
• Calculated formula: C13 H10 O2
• SMILES: C(=O)(c1ccc(cc1)O)c1ccccc1
• 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: 15.009 ± 0.006 Å
• b: 13.965 ± 0.007 Å
• c: 19.47 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4081 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2268
• Residual factor for significantly intense reflections: 0.1463
• Weighted residual factors for significantly intense reflections: 0.3305
• Weighted residual factors for all reflections included in the refinement: 0.4035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No