Information card for entry 7155128

Structure parameters

• Formula: C12 H13 F3 N2 O4
• Calculated formula: C12 H13 F3 N2 O4
• SMILES: FC(F)(F)C(=O)[O-].N([NH3+])[C@@H]1C[C@H](OC1=O)c1ccccc1
• Title of publication: From racemic precursors to fully stereocontrolled products: one-pot synthesis of chiral α-amino lactones and lactams.
• Authors of publication: You, Zhi-Hao; Chen, Ying-Han; Liu, Yan-Kai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 6316 - 6327
• a: 8.1994 ± 0.0005 Å
• b: 5.9821 ± 0.0004 Å
• c: 13.9212 ± 0.0009 Å
• α: 90°
• β: 93.572 ± 0.006°
• γ: 90°
• Cell volume: 681.5 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No