Information card for entry 1514743

Structure parameters

• Formula: C18 H12 Br F3 O2
• Calculated formula: C18 H12 Br F3 O2
• SMILES: Brc1ccc([C@@H]2C(=O)OC(=C[C@H]2c2ccccc2)C(F)(F)F)cc1
• Title of publication: Isothiourea-mediated asymmetric Michael-lactonisation of trifluoromethylenones: a synthetic and mechanistic study
• Authors of publication: Morrill, Louis C.; Douglas, James; Lebl, Tomas; Slawin, Alexandra M. Z.; Fox, David J.; Smith, Andrew D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4146
• a: 11.822 ± 0.003 Å
• b: 47.948 ± 0.009 Å
• c: 12.119 ± 0.003 Å
• α: 90°
• β: 104.545 ± 0.006°
• γ: 90°
• Cell volume: 6649 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No