Information card for entry 4033905

Structure parameters

• Formula: C17 H21 F2 N O4
• Calculated formula: C17 H21 F2 N O4
• SMILES: F[C@@H]1CN([C@@H]([C@H]1F)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Synthesis and Conformational Properties of 3,4-Difluoro-l-prolines.
• Authors of publication: Hofman, Gert-Jan; Ottoy, Emile; Light, Mark E.; Kieffer, Bruno; Martins, Jose C.; Kuprov, Ilya; Sinnaeve, Davy; Linclau, Bruno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3100 - 3120
• a: 8.8181 ± 0.0005 Å
• b: 10.3879 ± 0.0006 Å
• c: 18.1295 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.69 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No