Information card for entry 7150337

Structure parameters

• Formula: C16 H23 F2 N O5
• Calculated formula: C16 H23 F2 N O5
• SMILES: [C@]1(C([C@@H]2C=C([C@@]1(C)O2)C)(F)F)(C(=O)OCC)OC(=O)N(CC)CC.[C@@]1(C([C@H]2C=C([C@]1(C)O2)C)(F)F)(C(=O)OCC)OC(=O)N(CC)CC
• Title of publication: Highly-functionalised difluorinated (hydroxymethyl)conduritol analogues via the Diels-Alder reactions of a difluorinated dienophile.
• Authors of publication: Arany, Andrea; Crowley, Patrick J.; Fawcett, John; Hursthouse, Michael B.; Kariuki, Benson M.; Light, Mark E.; Moralee, Andrew C.; Percy, Jonathan M.; Salafia, Vittoria
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 455 - 465
• a: 7.8012 ± 0.0005 Å
• b: 8.9989 ± 0.0005 Å
• c: 14.119 ± 0.0009 Å
• α: 96.881 ± 0.003°
• β: 102.152 ± 0.003°
• γ: 108.9 ± 0.003°
• Cell volume: 897.6 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No