Information card for entry 7222920

Structure parameters

• Formula: C7 H13 Cl F N O4
• Calculated formula: C7 H13 Cl F N O4
• SMILES: [Cl-].FC(CC[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: 12.235 ± 0.0007 Å
• b: 11.3068 ± 0.0007 Å
• c: 7.6415 ± 0.0004 Å
• α: 90°
• β: 100.289 ± 0.0017°
• γ: 90°
• Cell volume: 1040.12 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No