Information card for entry 1505345

Structure parameters

• Formula: C13 H12 Br F3 O2
• Calculated formula: C13 H12 Br F3 O2
• SMILES: Brc1ccc(/C=C/[C@](O)(C(F)(F)F)CC(=O)C)cc1
• Title of publication: Regiospecific organocatalytic asymmetric aldol reaction of methyl ketones and alpha,beta-unsaturated trifluoromethyl ketones.
• Authors of publication: Wang, Xiao-Jin; Zhao, Yan; Liu, Jin-Tao
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1343 - 1345
• a: 5.707 ± 0.0009 Å
• b: 7.7939 ± 0.0012 Å
• c: 15.67 ± 0.002 Å
• α: 90°
• β: 99.496 ± 0.002°
• γ: 90°
• Cell volume: 687.45 ± 0.18 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: 0.0715
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No