Information card for entry 4034359

Structure parameters

• Formula: C6 H7 F3 O2
• Calculated formula: C6 H7 F3 O2
• SMILES: F[C@H]1[C@H]2O[C@@H]([C@@H](F)[C@@H]1F)CO2
• Title of publication: Synthesis of 2,3,4-Trideoxy-2,3,4-trifluoroglucose.
• Authors of publication: Quiquempoix, Lucas; Wang, Zhong; Graton, Jérôme; Latchem, Peter G.; Light, Mark; Le Questel, Jean-Yves; Linclau, Bruno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5899 - 5906
• a: 10.5465 ± 0.0003 Å
• b: 10.7385 ± 0.0003 Å
• c: 11.308 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.67 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No