Information card for entry 4024196

Structure parameters

• Formula: C14 H14 F6 N O6 P
• Calculated formula: C14 H14 F6 N O6 P
• SMILES: C(=O)(C(C(=O)OC)P(=O)(OCC(F)(F)F)OCC(F)(F)F)Nc1ccccc1
• Title of publication: Dialkoxyphosphinyl-Substituted Enols of Carboxamides
• Authors of publication: Jinhua Song; Hiroshi Yamataka; Zvi Rappoport
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7605 - 7624
• a: 12.2816 ± 0.0012 Å
• b: 18.3529 ± 0.0018 Å
• c: 9.2776 ± 0.0009 Å
• α: 90°
• β: 107.517 ± 0.002°
• γ: 90°
• Cell volume: 1994.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1444
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.261
• Weighted residual factors for all reflections included in the refinement: 0.2847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No