Information card for entry 4036689

Structure parameters

• Formula: C15 H11 Br F4 O2
• Calculated formula: C15 H11 Br F4 O2
• SMILES: BrC(F)(F)C(F)(F)[C@H]1O[C@H](OC1)c1cc2ccccc2cc1.BrC(F)(F)C(F)(F)[C@@H]1O[C@@H](OC1)c1cc2ccccc2cc1
• Title of publication: Enantioselective Synthesis of Dideoxy-tetrafluorinated Hexoses.
• Authors of publication: Golten, Samuel; Fontenelle, Clément Q; Timofte, Roxana S.; Bailac, Laura; Light, Mark; Sebban, Muriel; Oulyadi, Hassan; Linclau, Bruno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4434 - 4453
• a: 6.0449 ± 0.0002 Å
• b: 9.1342 ± 0.0003 Å
• c: 25.1182 ± 0.0017 Å
• α: 90°
• β: 94.374 ± 0.007°
• γ: 90°
• Cell volume: 1382.87 ± 0.11 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: 0.0302
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No