Information card for entry 7107490

Structure parameters

• Formula: C17 H18 O6
• Calculated formula: C17 H18 O6
• SMILES: O=C(OC[C@@H]1CO[C@]2(OC(=O)C[C@@H]12)CC(=O)C)c1ccccc1
• Title of publication: Enantioselective Synthesis of (-)-Paeonilide
• Authors of publication: Klaus Harrar; Oliver Reiser
• Journal of publication: Chem. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3457
• a: 9.989 ± 0.0002 Å
• b: 6.47394 ± 0.00013 Å
• c: 12.111 ± 0.0003 Å
• α: 90°
• β: 99.014 ± 0.002°
• γ: 90°
• Cell volume: 773.52 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0452
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No