Information card for entry 7219929

Structure parameters

• Chemical name: dimethyl fluoromalonate
• Formula: C5 H7 F O4
• Calculated formula: C5 H7 F O4
• SMILES: FC(C(=O)OC)C(=O)OC
• Title of publication: Fluorine gas for life science syntheses: green metrics to assess selective direct fluorination for the synthesis of 2-fluoromalonate esters
• Authors of publication: Harsanyi, Antal; Sandford, Graham
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 3000
• a: 6.1459 ± 0.0004 Å
• b: 10.5542 ± 0.0006 Å
• c: 9.5004 ± 0.0005 Å
• α: 90°
• β: 93.777 ± 0.002°
• γ: 90°
• Cell volume: 614.91 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No