Information card for entry 7105641

Structure parameters

• Formula: C10 H10 F3 N O3
• Calculated formula: C10 H10 F3 N O3
• SMILES: c1ccccc1[C@](C(F)(F)F)([C@@H](N(=O)=O)C)O.c1ccccc1[C@@](C(F)(F)F)([C@H](N(=O)=O)C)O
• Title of publication: Synthesis of chiral tertiary trifluoromethyl alcohols by asymmetric nitroaldol reaction with a Cu(II)-bisoxazolidine catalyst.
• Authors of publication: Xu, Hanhui; Wolf, Christian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 8026 - 8028
• a: 12.8876 ± 0.0015 Å
• b: 5.7106 ± 0.0007 Å
• c: 14.2015 ± 0.0017 Å
• α: 90°
• β: 90.78 ± 0.001°
• γ: 90°
• Cell volume: 1045.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No