Information card for entry 7157192

Structure parameters

• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• Title of publication: Effect of chiral N-substituents with methyl or trifluoromethyl groups on the catalytic performance of mono- and bifunctional thioureas.
• Authors of publication: Vazquez-Chavez, Josué; Luna-Morales, Socorro; Cruz-Aguilar, Diego Alfonso; Díaz-Salazar, Howard; Vallejo Narváez, Wilmer Esteban; Silva-Gutiérrez, Rodrigo Salvador; Ortega, Simon Hernandez; Rocha-Rinza, Tomás; Hernández-Rodríguez, Marcos
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2019
• a: 6.2645 ± 0.0006 Å
• b: 12.7734 ± 0.0012 Å
• c: 10.8124 ± 0.0015 Å
• α: 90°
• β: 95.177 ± 0.008°
• γ: 90°
• Cell volume: 861.67 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No