Information card for entry 7150241

Structure parameters

• Formula: C15 H21 F2 N O5
• Calculated formula: C15 H21 F2 N O5
• SMILES: FC1(F)[C@@](OC(=O)N(CC)CC)([C@H]2O[C@@H]1C(=C2)C)C(=O)OCC.FC1(F)[C@](OC(=O)N(CC)CC)([C@@H]2O[C@H]1C(=C2)C)C(=O)OCC
• 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: 9.319 ± 0.002 Å
• b: 12.579 ± 0.003 Å
• c: 27.029 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3168.4 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0849
• 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