Information card for entry 4022662

Structure parameters

• Formula: C28 H22 O8
• Calculated formula: C28 H22 O8
• SMILES: O1C(=O)c2c(cccc2)C(=O)OCC=CCOC(=O)c2c(C(=O)OCc3cc(C1)ccc3)cccc2
• Title of publication: New Approach to the Synthesis of Macrocyclic Tetralactones via Ring-Closing Metathesis Using Grubbs' First-Generation Catalyst
• Authors of publication: Sengodagounder Muthusamy; Boopathy Gnanaprakasam; Eringathodi Suresh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1495 - 1498
• a: 13.988 ± 0.009 Å
• b: 7.942 ± 0.005 Å
• c: 21.663 ± 0.013 Å
• α: 90°
• β: 94.826 ± 0.014°
• γ: 90°
• Cell volume: 2398 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1697
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No