Information card for entry 4021621

Structure parameters

• Formula: C14 H17 F3 O5
• Calculated formula: C14 H17 F3 O5
• SMILES: O(C[C@@](O)([C@H](O)C(=O)OCC)C(F)(F)F)Cc1ccccc1
• Title of publication: Asymmetric Synthesis of Four Isomers of 2-C-Trifluoromethylerythritol
• Authors of publication: Hua Wang; Xiaoming Zhao; Youhua Li; Long Lu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3278 - 3281
• a: 11.587 ± 0.003 Å
• b: 5.6641 ± 0.0012 Å
• c: 11.939 ± 0.002 Å
• α: 90°
• β: 96.922 ± 0.004°
• γ: 90°
• Cell volume: 777.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1372
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No