Information card for entry 1518270

Structure parameters

• Formula: C17 H18 Br F3 N2 O5
• Calculated formula: C17 H18 Br F3 N2 O5
• SMILES: Brc1ccc(C(=O)ON(C(=O)C[C@@H](C(F)(F)F)CN(=O)=O)C2CCCC2)cc1
• Title of publication: Amide groups switch selectivity: C-H trifluoromethylation of α,β-unsaturated amides and subsequent asymmetric transformation.
• Authors of publication: Li, Lei; Guo, Jing-Yao; Liu, Xing-Guo; Chen, Su; Wang, Yong; Tan, Bin; Liu, Xin-Yuan
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 6032 - 6035
• a: 13.3503 ± 0.0015 Å
• b: 26.402 ± 0.003 Å
• c: 11.0275 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3886.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No