Information card for entry 4037129

Structure parameters

• Formula: C11 H16 F3 N O5
• Calculated formula: C11 H16 F3 N O5
• SMILES: O=C(OC)[C@H]1[NH2+][C@@H](CC1)CC(=O)C.O=C([O-])C(F)(F)F
• Title of publication: Synthesis of ω-Oxo Amino Acids and trans-5-Substituted Proline Derivatives Using Cross-Metathesis of Unsaturated Amino Acids.
• Authors of publication: Salih, Nabaz; Adams, Harry; Jackson, Richard F. W.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8386 - 8393
• a: 8.9295 ± 0.001 Å
• b: 14.3156 ± 0.0015 Å
• c: 21.898 ± 0.002 Å
• α: 90°
• β: 93.139 ± 0.004°
• γ: 90°
• Cell volume: 2795 ± 0.5 ų
• Cell temperature: 97 ± 2 K
• Ambient diffraction temperature: 97 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2193
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No