Information card for entry 7120180

Structure parameters

• Formula: C14 H13 F3 O3
• Calculated formula: C14 H13 F3 O3
• SMILES: c1c(ccc2C(=O)[C@@H](CC(F)(F)F)[C@@H](c12)C)C(=O)OC.c1c(ccc2C(=O)[C@H](CC(F)(F)F)[C@H](c12)C)C(=O)OC
• Title of publication: Copper-catalyzed acyltrifluoromethylation of alkenes: rapid access to trifluoroethyl indanones and related compounds
• Authors of publication: Liu, Zhicheng; Bai, Yihui; Zhang, Jian; Yu, Yongqi; Tan, Ze; Zhu, Gangguo
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 16.2998 ± 0.001 Å
• b: 10.3533 ± 0.0006 Å
• c: 7.8903 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.54 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No