Information card for entry 4036138

Structure parameters

• Formula: C24 H23 Br F3 N O3
• Calculated formula: C24 H23 Br F3 N O3
• SMILES: Brc1ccc([C@@H]2[C@@H](C(=O)N(C(=C2)C(F)(F)F)C(=O)OC(C)(C)C)Cc2ccccc2)cc1
• Title of publication: Enantioselective N-heterocyclic carbene-catalyzed synthesis of trifluoromethyldihydropyridinones.
• Authors of publication: Wang, Dong-Ling; Liang, Zhi-Qin; Chen, Kun-Quan; Sun, De-Qun; Ye, Song
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5900 - 5905
• a: 11.971 ± 0.002 Å
• b: 11.971 ± 0.002 Å
• c: 16.556 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372.6 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No