Information card for entry 4033903

Structure parameters

• Formula: C8 H11 F2 N O3
• Calculated formula: C8 H11 F2 N O3
• SMILES: CC(=O)N1C[C@@H]([C@H]([C@H]1C(=O)OC)F)F
• 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: 6.9218 ± 0.0001 Å
• b: 10.1926 ± 0.0001 Å
• c: 13.0782 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 922.68 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0329
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No