Information card for entry 1554502

Structure parameters

• Formula: C17 H12 Br2 F2 O2
• Calculated formula: C17 H12 Br2 F2 O2
• SMILES: Brc1ccc(cc1)C(=O)C(C(=O)c1ccc(Br)cc1)CC(F)F
• Title of publication: Syntheses of 2-(2,2,2-trifluoroethylidene)/(2,2-difluoroethyl)-1,3-dicarbonyl compounds and their fungicidal activities
• Authors of publication: Chen, Yueji; You, Yi; Weng, Zhiqiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 213
• a: 13.7491 ± 0.0016 Å
• b: 5.8303 ± 0.0005 Å
• c: 21.42 ± 0.003 Å
• α: 90°
• β: 105.814 ± 0.012°
• γ: 90°
• Cell volume: 1652.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1837
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No