Information card for entry 7155469

Structure parameters

• Formula: C13 H8 O
• Calculated formula: C13 H8 O
• SMILES: O=C1c2ccccc2c2c1cccc2
• Title of publication: CBr4 promoted intramolecular aerobic oxidative dehydrogenative arylation of aldehydes: application in the synthesis of xanthones and fluorenones.
• Authors of publication: Tang, Jing; Zhao, Shijun; Wei, Yuanyuan; Quan, Zhengjun; Huo, Congde
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1589 - 1592
• a: 16.0871 ± 0.0008 Å
• b: 12.5495 ± 0.0006 Å
• c: 18.6772 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3770.6 ± 0.3 ų
• Cell temperature: 294.44 ± 0.1 K
• Ambient diffraction temperature: 294.44 ± 0.1 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: 0.1424
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No