Information card for entry 7222918

Structure parameters

• Chemical name: dimethyl (2-aminopropyl)fluoromalonate hydrochloride
• Formula: C8 H15 Cl F N O4
• Calculated formula: C8 H15 Cl F N O4
• SMILES: [Cl-].FC(CCC[NH3+])(C(=O)OC)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: 5.821 ± 0.0004 Å
• b: 6.4875 ± 0.0005 Å
• c: 15.7485 ± 0.0012 Å
• α: 100.738 ± 0.007°
• β: 96.625 ± 0.006°
• γ: 94.612 ± 0.006°
• Cell volume: 577.23 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No