Information card for entry 4034361

Structure parameters

• Formula: C6 H9 F3 O3
• Calculated formula: C6 H9 F3 O3
• SMILES: F[C@H]1[C@@H](O[C@@H]([C@@H](F)[C@@H]1F)CO)O
• 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: 5.4802 ± 0.0001 Å
• b: 7.5663 ± 0.0002 Å
• c: 18.5353 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 768.56 ± 0.03 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: 0.0344
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No