Information card for entry 7228229

Structure parameters

• Common name: (Z)-2-(aminomethylene)-3-oxo-N-(4-(trifluoromethyl)phenyl)butanamide
• Chemical name: (2Z)-2-(aminomethylidene)-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
• Formula: C12 H11 F3 N2 O2
• Calculated formula: C12 H11 F3 N2 O2
• SMILES: C(c1ccc(cc1)NC(=O)/C(=C\N)C(=O)C)(F)(F)F
• Title of publication: Exploiting Intramolecular Hydrogen Bond for Highly (Z)-Selective & Metal Free Synthesis of Amide Substituted β-aminoenones
• Authors of publication: Subramaniam, Palaniraja; Ramasubbu, Chandrasekaran; Athiramu, Selvaraj
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 7.1752 ± 0.0011 Å
• b: 13.714 ± 0.002 Å
• c: 12.346 ± 0.002 Å
• α: 90°
• β: 91.918 ± 0.005°
• γ: 90°
• Cell volume: 1214.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No