Information card for entry 7222921

Structure parameters

• Chemical name: methyl 3-fluoro-2-oxo-3-pyrrolidinecarboxylate
• Formula: C6 H10 F N O4
• Calculated formula: C6 H10 F N O4
• SMILES: FC1(C(=O)NCC1)C(=O)OC.O
• 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: 6.5648 ± 0.0007 Å
• b: 6.6759 ± 0.0007 Å
• c: 9.6206 ± 0.001 Å
• α: 98.163 ± 0.003°
• β: 100.929 ± 0.003°
• γ: 101.047 ± 0.003°
• Cell volume: 399.3 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No