Information card for entry 1555697

Structure parameters

• Formula: C17 H14 O5
• Calculated formula: C17 H14 O5
• SMILES: C1Oc2c(ccc(c2)C(=O)C(=O)c2cc(c(c(c2)C)O)C)O1
• Title of publication: Direct Construction of 4-Hydroxybenzils via Para-Selective C-C Bond Coupling of Phenols and Aryl Methyl Ketones.
• Authors of publication: Xiang, Jia-Chen; Cheng, Yan; Wang, Miao; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4360 - 4363
• a: 8.115 ± 0.003 Å
• b: 9.202 ± 0.003 Å
• c: 10.049 ± 0.004 Å
• α: 99.389 ± 0.005°
• β: 94.177 ± 0.005°
• γ: 102.638 ± 0.005°
• Cell volume: 717.8 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No