Information card for entry 7150244

Structure parameters

• Formula: C21 H27 F2 N O6 S
• Calculated formula: C21 H27 F2 N O6 S
• SMILES: S([C@@H]1[C@@H]2O[C@@]([C@](OC(=O)N(CC)CC)(C2(F)F)C(=O)OCC)([C@H]1O)C)c1ccccc1.S([C@H]1[C@H]2O[C@]([C@@](OC(=O)N(CC)CC)(C2(F)F)C(=O)OCC)([C@@H]1O)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: 8.806 ± 0.002 Å
• b: 22.25 ± 0.006 Å
• c: 11.795 ± 0.003 Å
• α: 90°
• β: 98.871 ± 0.004°
• γ: 90°
• Cell volume: 2283.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No