Information card for entry 1557778

Structure parameters

• Common name: 9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
• Formula: C18 H17 F3 O5
• Calculated formula: C18 F3 O5
• SMILES: FC(F)(F)[C@@](OC)(c1ccccc1)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]1CCC=C2
• Title of publication: Preparation and Determination of the Absolute Configuration of Optically Active 9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
• Authors of publication: Hibbs, David E.; Hursthouse, Michael B.; Knutsen, Lars J. S.; Malik, K. M. Abdul; Olivo, Horacio F.; Roberts, Stanley M.; Varley, David R.; Xiong, Hui
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 122 - 127
• a: 6.831 ± 0.001 Å
• b: 11.481 ± 0.002 Å
• c: 21.788 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.8 ± 0.6 ų
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No