Information card for entry 7150339

Structure parameters

• Formula: C11 H14 F2 O3
• Calculated formula: C11 H14 F2 O3
• SMILES: FC1(F)[C@]2(OC(OC2)(C)C)[C@@]2(O[C@H]1C=C2)C.FC1(F)[C@@]2(OC(OC2)(C)C)[C@]2(O[C@@H]1C=C2)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: 9.7681 ± 0.0013 Å
• b: 11.809 ± 0.0015 Å
• c: 10.5162 ± 0.0015 Å
• α: 90°
• β: 114.677 ± 0.009°
• γ: 90°
• Cell volume: 1102.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No