Information card for entry 4020150

Structure parameters

• Chemical name: 2-(1,3-Di-tert-butyl-2,5-dioxo-imidazolidin-4-yl)-3,3,3-trifluoro-propionic acid ethyl ester
• Formula: C16 H25 F3 N2 O4
• Calculated formula: C16 H25 F3 N2 O4
• 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: 9.838 ± 0.002 Å
• b: 11.258 ± 0.002 Å
• c: 17.227 ± 0.003 Å
• α: 90°
• β: 106.15 ± 0.03°
• γ: 90°
• Cell volume: 1832.7 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No