Information card for entry 7129720

Structure parameters

• Formula: C18 H14 Cl N O3
• Calculated formula: C18 H14 Cl N O3
• 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: 16.06989 ± 0.00007 Å
• b: 7.09422 ± 0.00003 Å
• c: 26.4293 ± 0.00011 Å
• α: 90°
• β: 90.3024 ± 0.0004°
• γ: 90°
• Cell volume: 3012.99 ± 0.02 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No