Information card for entry 7155026

Structure parameters

• Formula: C18 H15 Br F3 N O
• Calculated formula: C18 H15 Br F3 N O
• SMILES: Brc1ccc(NC(=O)C[C@@H](/C=C/C(F)(F)F)c2ccccc2)cc1
• Title of publication: Palladium-catalyzed enantioselective allylic alkylation of trifluoromethyl group substituted racemic and acyclic unsymmetrical 1,3-disubstituted allylic esters with malonate anions.
• Authors of publication: Ikeda, Kazunori; Futamura, Takashi; Hanakawa, Taisyun; Minakawa, Maki; Kawatsura, Motoi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3501 - 3505
• a: 5.0171 ± 0.0014 Å
• b: 8.347 ± 0.002 Å
• c: 10.439 ± 0.003 Å
• α: 101.211 ± 0.005°
• β: 102.192 ± 0.007°
• γ: 91.033 ± 0.008°
• Cell volume: 418.4 ± 0.2 ų
• Cell temperature: 233 K
• Ambient diffraction temperature: 233 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections included in the refinement: 0.0288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No