Information card for entry 7222916

Structure parameters

• Chemical name: (S)-methyl 3-fluoro-2-oxopiperidine-3-carboxylate
• Formula: C7 H10 F N O3
• Calculated formula: C7 H10 F N O3
• SMILES: F[C@@]1(C(=O)NCCC1)C(=O)OC
• Title of publication: Sustainable synthesis of enantiopure fluorolactam derivatives by a selective direct fluorination – amidase strategy
• Authors of publication: Willis, Nicky J.; Fisher, Craig A.; Alder, Catherine M.; Harsanyi, Antal; Shukla, Lena; Adams, Joseph P.; Sandford, Graham
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1313
• a: 8.5224 ± 0.0004 Å
• b: 10.305 ± 0.0005 Å
• c: 9.1442 ± 0.0004 Å
• α: 90°
• β: 90.3404 ± 0.0011°
• γ: 90°
• Cell volume: 803.06 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0547
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No