Information card for entry 4511643

Structure parameters

• Formula: C13 H10 Br F3 O2
• Calculated formula: C13 H10 Br F3 O2
• SMILES: Brc1ccc([C@@H]2[C@@H](C(=O)OC(=C2)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: 6.384 ± 0.003 Å
• b: 11.747 ± 0.005 Å
• c: 17.072 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.3 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No