Information card for entry 4038500

Structure parameters

• Formula: C13 H9 Cl O2
• Calculated formula: C13 H9 Cl O2
• Title of publication: Nickel-Catalyzed Decarbonyloxidation of 3-Aryl Benzofuran-2(<i>3H</i>)-ones to 2-Hydroxybenzophenones.
• Authors of publication: Tong, Zhou; Tang, Zhi; Au, Chak-Tong; Qiu, Renhua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8533 - 8543
• a: 15.3318 ± 0.0008 Å
• b: 5.8627 ± 0.0003 Å
• c: 11.9302 ± 0.0007 Å
• α: 90°
• β: 104.921 ± 0.006°
• γ: 90°
• Cell volume: 1036.2 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No