Information card for entry 1514744

Structure parameters

• Formula: C22 H19 F3 O2
• Calculated formula: C22 H19 F3 O2
• SMILES: O1[C@](O)(C[C@H]([C@@H](C1)c1ccc2ccccc2c1)c1ccccc1)C(F)(F)F
• 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: 6.039 ± 0.005 Å
• b: 27.449 ± 0.018 Å
• c: 11.299 ± 0.008 Å
• α: 90°
• β: 104.404 ± 0.013°
• γ: 90°
• Cell volume: 1814 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1492
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.2972
• Weighted residual factors for all reflections included in the refinement: 0.3357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No