Information card for entry 7103919

Structure parameters

• Formula: C14 H20 O5
• Calculated formula: C14 H20 O5
• SMILES: O1[C@H]([C@@H](O)c2ccccc2)[C@@H](O)[C@@H](O)C[C@@H]1OCC
• Authors of publication: Francois Carreaux; B. Carboni; Michael Deligny; G. Dujardin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 8.972 ± 0.004 Å
• b: 6.264 ± 0.002 Å
• c: 12.19 ± 0.004 Å
• α: 90°
• β: 101 ± 0.04°
• γ: 90°
• Cell volume: 672.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No