Information card for entry 4032733

Structure parameters

• Formula: C21 H16 F2 O4
• Calculated formula: C21 H16 F2 O4
• SMILES: c1ccc2c(c1)C(=O)C(=C(C2=O)C(C(=O)OCC)(F)F)c1c(cccc1)C
• Title of publication: Copper-Catalyzed Radical Cascade Difluoromethylation/Cyclization of 2-(3-Arylpropioloyl)benzaldehydes: A Route to Difluoromethylated Naphthoquinones.
• Authors of publication: Zhang, Yan; Ye, Shangyi; Ji, Mingming; Li, Lisha; Guo, Dongmei; Zhu, Gangguo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6811 - 6818
• a: 16.045 ± 0.0019 Å
• b: 14.1739 ± 0.0016 Å
• c: 8.0985 ± 0.0009 Å
• α: 90°
• β: 96.802 ± 0.009°
• γ: 90°
• Cell volume: 1828.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1897
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No