Information card for entry 7155468

Structure parameters

• Formula: C13 H8 O2
• Calculated formula: C13 H8 O2
• SMILES: O=C1c2ccccc2Oc2ccccc12
• 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: 4.8942 ± 0.0004 Å
• b: 13.6964 ± 0.001 Å
• c: 14.1713 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 949.94 ± 0.13 ų
• Cell temperature: 294.44 ± 0.1 K
• Ambient diffraction temperature: 294.44 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No