Information card for entry 7117974

Structure parameters

• Formula: C10 H18 O5
• Calculated formula: C10 H18 O5
• SMILES: C([C@H]1[C@@H](C[C@@H]([C@H]2COC(C)(C)O2)O1)O)O
• Title of publication: Synthesis and discovery of phytofurans: metabolites of α-linolenic acid peroxidation
• Authors of publication: C. Cuyamendous; K. S. Leung; T. Durand; J. C.-Y. Lee; C. Oger; J.-M. Galano
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15696
• a: 8.897 ± 0.0013 Å
• b: 6.768 ± 0.0015 Å
• c: 18.304 ± 0.002 Å
• α: 90°
• β: 90.365 ± 0.006°
• γ: 90°
• Cell volume: 1102.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0434
• Diffraction radiation wavelength: 0.72932 Å
• Diffraction radiation type: synchrotron
• Duplicate of: 7118057
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No