Information card for entry 4028163

Structure parameters

• Chemical name: Ethyl 3-diethoxyphosphinyl-5,5,5-trifluoro-4- (4-tolylamino)pentanoate
• Formula: C18 H27 F3 N O5 P
• Calculated formula: C18 H27 F3 N O5 P
• Title of publication: Synthesis of Fluorinated β-Aminophosphonates and γ-Lactams
• Authors of publication: Concepción Alonso; María González; María Fuertes; Gloria Rubiales; Jose María Ezpeleta; Francisco Palacios
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3858 - 3866
• a: 11.6857 ± 0.0006 Å
• b: 9.9337 ± 0.0004 Å
• c: 18.5976 ± 0.0012 Å
• α: 90°
• β: 90.895 ± 0.006°
• γ: 90°
• Cell volume: 2158.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No