Information card for entry 1514746

Structure parameters

• Formula: C18 H17 F3 O2
• Calculated formula: C18 H17 F3 O2
• SMILES: FC(F)(F)[C@]1(OC[C@H]([C@H](C1)c1ccccc1)c1ccccc1)O
• 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: 19.358 ± 0.01 Å
• b: 9.419 ± 0.005 Å
• c: 8.186 ± 0.004 Å
• α: 90°
• β: 90.979 ± 0.016°
• γ: 90°
• Cell volume: 1492.4 ± 1.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No