Information card for entry 7104336

Structure parameters

• Formula: C13 H13 Cl F N O6
• Calculated formula: C13 H13 Cl F N O6
• SMILES: Clc1ccccc1[C@@H](CN(=O)=O)C(F)(C(=O)OC)C(=O)OC
• Title of publication: Organocatalytic asymmetric synthesis of chiral fluorinated quaternary carbon containing beta-ketoesters.
• Authors of publication: Li, Hao; Zhang, Shilei; Yu, Chenguang; Song, Xixi; Wang, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 2136 - 2138
• a: 9.2128 ± 0.0006 Å
• b: 7.5548 ± 0.0005 Å
• c: 11.3782 ± 0.0008 Å
• α: 90°
• β: 112.449 ± 0.004°
• γ: 90°
• Cell volume: 731.92 ± 0.09 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No