Information card for entry 4033904

Structure parameters

• Formula: C14 H15 N O4
• Calculated formula: C14 H15 N O4
• SMILES: O=C(N1C[C@H]2O[C@H]2[C@H]1C(=O)OCc1ccccc1)C.O=C(N1C[C@@H]2O[C@@H]2[C@@H]1C(=O)OCc1ccccc1)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: 7.42 ± 0.0002 Å
• b: 13.6927 ± 0.0003 Å
• c: 24.5834 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2497.67 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No