Information card for entry 4132722

Structure parameters

• Formula: C17 H22 F N O5
• Calculated formula: C17 H22 F N O5
• SMILES: C(=O)([C@@H]1[C@H]([C@@H](CN1C(=O)OC(C)(C)C)O)F)OCc1ccccc1
• Title of publication: 3-Fluoro-4-hydroxyprolines: Synthesis, Conformational Analysis, and Stereoselective Recognition by the VHL E3 Ubiquitin Ligase for Targeted Protein Degradation.
• Authors of publication: Testa, Andrea; Lucas, Xavier; Castro, Guilherme V.; Chan, Kwok-Ho; Wright, Jane E.; Runcie, Andrew C.; Gadd, Morgan S.; Harrison, William T. A.; Ko, Eun-Jung; Fletcher, Daniel; Ciulli, Alessio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 29
• Pages of publication: 9299 - 9313
• a: 8.10217 ± 0.00006 Å
• b: 12.10152 ± 0.0001 Å
• c: 17.38923 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.99 ± 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: 0.023
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No