Information card for entry 4028162

Structure parameters

• Chemical name: 4-Diethoxyphosphinyl-5-trifluoromethyl-1- (4-nitrophenyl)pyrrolidin-2-one
• Formula: C15 H18 F3 N2 O6 P
• Calculated formula: C15 H18 F3 N2 O6 P
• SMILES: P(=O)(OCC)(OCC)[C@@H]1[C@H](N(c2ccc(cc2)N(=O)=O)C(=O)C1)C(F)(F)F.P(=O)(OCC)(OCC)[C@H]1[C@@H](N(c2ccc(cc2)N(=O)=O)C(=O)C1)C(F)(F)F
• 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: 11.5576 ± 0.0003 Å
• b: 7.9815 ± 0.0002 Å
• c: 20.4407 ± 0.0004 Å
• α: 90°
• β: 105.625 ± 0.002°
• γ: 90°
• Cell volume: 1815.91 ± 0.08 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: 0.0371
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No