Information card for entry 4511644

Structure parameters

• Formula: C14 H12 Br F3 O2
• Calculated formula: C14 H12 Br F3 O2
• SMILES: Brc1ccc([C@@H]2[C@@H](C(=O)OC(=C2C)C(F)(F)F)C)cc1
• Title of publication: Asymmetric Synthesis of Tri- and Tetrasubstituted Trifluoromethyl Dihydropyranones from α-Aroyloxyaldehydes via NHC Redox Catalysis
• Authors of publication: Davies, Alyn T.; Pickett, Philip M.; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2696
• a: 8.1604 ± 0.0015 Å
• b: 9.5399 ± 0.0018 Å
• c: 9.6845 ± 0.0018 Å
• α: 90°
• β: 109.041 ± 0.008°
• γ: 90°
• Cell volume: 712.7 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No