Information card for entry 4514788

Structure parameters

• Formula: C11 H11 F3 O2
• Calculated formula: C11 H11 F3 O2
• SMILES: c1(ccccc1)[C@H](C(F)(F)F)[C@H](C)C(=O)O
• Title of publication: Diastereo- and Enantioselective Synthesis of Structurally Diverse Succinate, Butyrolactone, and Trifluoromethyl Derivatives by Iridium-Catalyzed Hydrogenation of Tetrasubstituted Olefins
• Authors of publication: Kerdphon, Sutthichat; Ponra, Sudipta; Yang, Jianping; Wu, Haibo; Eriksson, Lars; Andersson, Pher G.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6169
• a: 7.262 ± 0.0002 Å
• b: 7.262 Å
• c: 41.516 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2189.41 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No