Information card for entry 4121888

Structure parameters

• Formula: C14 H14 Br F O
• Calculated formula: C14 H14 Br F O
• SMILES: Brc1ccc(cc1)/C=C(F)\[C@@H]1CCCC(=O)C1
• Title of publication: Asymmetric Organocatalytic Monofluorovinylations
• Authors of publication: Jacobsen, Christian Borch; Nielsen, Martin; Worgull, Dennis; Zweifel, Theo; Fisker, Esben; Jørgensen, Karl Anker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 19
• Pages of publication: 7398 - 7404
• a: 5.6076 ± 0.00013 Å
• b: 9.3875 ± 0.0002 Å
• c: 12.8524 ± 0.0003 Å
• α: 70.347 ± 0.002°
• β: 89.0054 ± 0.0019°
• γ: 83.0633 ± 0.0019°
• Cell volume: 632.3 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4106130
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No