Information card for entry 7064325

Structure parameters

• Chemical name: (Z)-3-(butylamino)-4,4,4-trifluoro-1-(2-hydroxy-5-nitrophenyl)but-2-en-1-one
• Formula: C14 H15 F3 N2 O4
• Calculated formula: C14 H15 F3 N2 O4
• Title of publication: Hydrogen bonding and charge transfer in trifluoromethylated β-aminoenones: a combined experimental and theoretical study
• Authors of publication: Jios, Eliana; Salvador Vallejo, Lorena E.; Echeverría, Gustavo A.; Piro, Oscar E.; Jios, Jorge L.; Naso, Luciana G.; Ulic, Sonia E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1809 - 1823
• a: 5.385 ± 0.0006 Å
• b: 10.5397 ± 0.0009 Å
• c: 14.0749 ± 0.0014 Å
• α: 87.615 ± 0.007°
• β: 82.484 ± 0.009°
• γ: 78.659 ± 0.008°
• Cell volume: 776.41 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1587
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2149
• Weighted residual factors for all reflections included in the refinement: 0.2887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No