Information card for entry 7158490

Structure parameters

• Formula: C31 H22 F2 O4
• Calculated formula: C31 H22 F2 O4
• SMILES: Fc1ccc(C(=O)[C@@H](C[C@@H](C(=O)c2ccc(F)cc2)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
• Title of publication: A metal-free strategy for the cross-dehydrogenative coupling of 1,3-dicarbonyl compounds with 2-methoxyethanol.
• Authors of publication: Kudale, Vishal Suresh; Zheng, Sheng; Huang, Sheng-Hua; Chang, Yu-Lun; Wang, Jeh-Jeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 6
• Pages of publication: 1226 - 1230
• a: 7.8605 ± 0.0005 Å
• b: 11.7131 ± 0.001 Å
• c: 13.7225 ± 0.0007 Å
• α: 90°
• β: 94.58 ± 0.005°
• γ: 90°
• Cell volume: 1259.41 ± 0.15 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No