Information card for entry 4020151

Structure parameters

• Chemical name: 1-Benzyl-3-(4-methoxy-phenyl)-5-(2,2,2-trifluoro-1-trifluoromethyl-ethyl) -imidazolidine-2,4-dione
• Formula: C20 H16 F6 N2 O3
• Calculated formula: C20 H16 F6 N2 O3
• Title of publication: Synthesis of 1,3,5-trisubstituted hydantoins by regiospecific domino condensation/aza-Michael/O-N acyl migration of carbodiimides with activated α,β-carboxylic acids
• Authors of publication: A.Volonterio; C. Ramirez de Arellano; M. Zanda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 2161 - 2170
• a: 19.684 ± 0.004 Å
• b: 5.4468 ± 0.0011 Å
• c: 20.36 ± 0.004 Å
• α: 90°
• β: 118.43 ± 0.03°
• γ: 90°
• Cell volume: 1919.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No