Information card for entry 7129721

Structure parameters

• Formula: C15 H10 O3
• Calculated formula: C15 H10 O3
• SMILES: O1c2c(cc(cc2)C=O)C(=O)c2c(C1)cccc2
• Title of publication: Copper(II)-photocatalyzed decarboxylative oxygenation of carboxylic acids.
• Authors of publication: Reichle, Alexander; Sterzel, Hannes; Kreitmeier, Peter; Fayad, Remi; Castellano, Felix N.; Rehbein, Julia; Reiser, Oliver
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 28
• Pages of publication: 4456 - 4459
• a: 13.7617 ± 0.0009 Å
• b: 8.105 ± 0.0004 Å
• c: 19.5997 ± 0.0012 Å
• α: 90°
• β: 91.551 ± 0.006°
• γ: 90°
• Cell volume: 2185.3 ± 0.2 ų
• Cell temperature: 122.97 ± 0.1 K
• Ambient diffraction temperature: 122.97 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No