Information card for entry 1513462

Structure parameters

• Formula: C14 H15 F3 O2
• Calculated formula: C14 H15 F3 O2
• SMILES: c1([C@@H]2[C@@H](C(F)(F)F)CC(C(=O)O2)(C)C)ccccc1.C1(=O)C(C[C@H]([C@@H](O1)c1ccccc1)C(F)(F)F)(C)C
• Title of publication: Highly Regio- and Diastereoselective Synthesis of CF3-Substituted Lactones via Photoredox-Catalyzed Carbolactonization of Alkenoic Acids.
• Authors of publication: Yasu, Yusuke; Arai, Yusuke; Tomita, Ren; Koike, Takashi; Akita, Munetaka
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 780 - 783
• a: 9.664 ± 0.002 Å
• b: 10.003 ± 0.002 Å
• c: 14.245 ± 0.003 Å
• α: 90°
• β: 109.73 ± 0.003°
• γ: 90°
• Cell volume: 1296.2 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No