Information card for entry 4022818

Structure parameters

• Formula: C13 H13 Br O2
• Calculated formula: C13 H13 Br O2
• SMILES: BrC(=C\c1ccccc1)/C=C/C(=O)OCC
• Title of publication: Trifluoromethylation of Alkenyl Bromides and Iodides (Including 5-Iodouracils) with (CF~3~)~2~Hg and Cu ("Trifluoromethylcopper")
• Authors of publication: Ireneusz Nowak; Morris J. Robins
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2678 - 2681
• a: 8.1872 ± 0.0014 Å
• b: 15.038 ± 0.003 Å
• c: 20.491 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2522.8 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No