Information card for entry 7155182

Structure parameters

• Common name: no
• Chemical name: Dimethyl-2-(1-(4-bromophenyl)allyl)-2-fluoromalonate
• Formula: C14 H14 Br F O4
• Calculated formula: C14 H14 Br F O4
• SMILES: Brc1ccc([C@H](C=C)C(F)(C(=O)OC)C(=O)OC)cc1
• Title of publication: Enantioselective synthesis of fluorinated branched allylic compounds via Ir-catalyzed allylations of functionalized fluorinated methylene derivatives.
• Authors of publication: Zhang, Hongbo; Chen, Jiteng; Zhao, Xiao-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 30
• Pages of publication: 7183 - 7186
• a: 10.6347 ± 0.0007 Å
• b: 5.7454 ± 0.0004 Å
• c: 25.1891 ± 0.0015 Å
• α: 90°
• β: 94.578 ± 0.002°
• γ: 90°
• Cell volume: 1534.16 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No