Information card for entry 7150340

Structure parameters

• Formula: C11 H16 F2 O3
• Calculated formula: C11 H16 F2 O3
• SMILES: O1[C@]2(C(F)(F)C=CC[C@]2(O)C)COC1(C)C.O1[C@@]2(C(F)(F)C=CC[C@@]2(O)C)COC1(C)C
• 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: 9.8294 ± 0.0012 Å
• b: 8.3435 ± 0.0013 Å
• c: 13.9113 ± 0.0016 Å
• α: 90°
• β: 98.998 ± 0.01°
• γ: 90°
• Cell volume: 1126.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No