Information card for entry 7153549

Structure parameters

• Formula: C14 H16 F2 O2
• Calculated formula: C14 H16 F2 O2
• SMILES: FC1(F)[C@H](O)[C@H](OCc2ccccc2)C=C[C@H]1C.FC1(F)[C@@H](O)[C@@H](OCc2ccccc2)C=C[C@@H]1C
• Title of publication: Syntheses of difluorinated carbasugar phosphates from trifluoroethanol
• Authors of publication: Anderl, Timo; Audouard, Christophe; Miah, Afjal; Percy, Jonathan M.; Rinaudo, Giuseppe; Singh, Kuldip
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5200 - 5206
• a: 6.367 ± 0.002 Å
• b: 8.922 ± 0.003 Å
• c: 12.227 ± 0.004 Å
• α: 69.01 ± 0.005°
• β: 80.262 ± 0.005°
• γ: 75.241 ± 0.005°
• Cell volume: 624.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No