Information card for entry 7150335

Structure parameters

• Formula: C14 H19 F2 N O5
• Calculated formula: C14 H19 F2 N O5
• SMILES: FC1(F)[C@@](OC(=O)N(CC)CC)([C@H]2O[C@@H]1C=C2)C(=O)OCC.FC1(F)[C@](OC(=O)N(CC)CC)([C@@H]2O[C@H]1C=C2)C(=O)OCC
• 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: 16.3285 ± 0.0016 Å
• b: 11.9385 ± 0.0011 Å
• c: 17.5557 ± 0.0013 Å
• α: 90°
• β: 116.7 ± 0.04°
• γ: 90°
• Cell volume: 3057.4 ± 1.2 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: 0.1446
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No