Information card for entry 7150243

Structure parameters

• Formula: C17 H16 F2 O6 S
• Calculated formula: C17 H16 F2 O6 S
• SMILES: S([C@H]1[C@H]2O[C@@]3([C@@](OC(=O)O[C@H]13)(C2(F)F)C(=O)OCC)C)c1ccccc1.S([C@@H]1[C@@H]2O[C@]3([C@](OC(=O)O[C@@H]13)(C2(F)F)C(=O)OCC)C)c1ccccc1
• Title of publication: Highly-functionalised difluorinated cyclohexane polyols via the Diels-Alder reaction: regiochemical control via the phenylsulfonyl group.
• Authors of publication: Crowley, Patrick J.; Fawcett, John; Griffith, Gerry A.; Moralee, Andrew C.; Percy, Jonathan M.; Salafia, Vittoria
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 3297 - 3310
• a: 9.9999 ± 0.0005 Å
• b: 8.3226 ± 0.0004 Å
• c: 19.8738 ± 0.001 Å
• α: 90°
• β: 94.609 ± 0.001°
• γ: 90°
• Cell volume: 1648.65 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No