Information card for entry 4123576

Structure parameters

• Formula: C20 H14 Br F13 O3
• Calculated formula: C20 H14 Br F13 O3
• SMILES: Brc1cc2C[C@@](C(=O)c2cc1)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)OC(C)(C)C
• Title of publication: Photo-organocatalytic Enantioselective Perfluoroalkylation of β-Ketoesters.
• Authors of publication: Woźniak, Łukasz; Murphy, John J.; Melchiorre, Paolo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5678 - 5681
• a: 6.7268 ± 0.0007 Å
• b: 12.1525 ± 0.001 Å
• c: 14.3989 ± 0.0015 Å
• α: 75.871 ± 0.002°
• β: 85.192 ± 0.004°
• γ: 89.437 ± 0.003°
• Cell volume: 1137.38 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No