Information card for entry 1513461

Structure parameters

• Formula: C13 H9 F3 O2 S
• Calculated formula: C13 H9 F3 O2 S
• SMILES: s1c2c(cccc2)c([C@@H]2OC(=O)C[C@H]2C(F)(F)F)c1.s1c2c(cccc2)c([C@H]2OC(=O)C[C@@H]2C(F)(F)F)c1
• 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: 5.119 ± 0.002 Å
• b: 8.73 ± 0.003 Å
• c: 14.233 ± 0.006 Å
• α: 74.729 ± 0.005°
• β: 80.666 ± 0.005°
• γ: 79.881 ± 0.005°
• Cell volume: 599.5 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No