Information card for entry 1515173

Structure parameters

• Formula: C49 H50 F O9 P
• Calculated formula: C49 H46 F O9 P
• SMILES: P(=O)(OCc1ccccc1)(OCc1ccccc1)[C@@H](F)[C@]1(O)O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)COCc1ccccc1
• Title of publication: Synthesis and enzymatic evaluation of ketose phosphonates: the interplay between mutarotation, monofluorination and acidity
• Authors of publication: Forget, Stephanie M.; Bhattasali, Debabrata; Hart, V. Catherine; Cameron, T. Stanley; Syvitski, Ray T.; Jakeman, David L.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1866
• a: 17.7436 ± 0.0014 Å
• b: 5.5873 ± 0.0003 Å
• c: 22.281 ± 0.002 Å
• α: 90°
• β: 105.469 ± 0.003°
• γ: 90°
• Cell volume: 2128.9 ± 0.3 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No