Information card for entry 7159728

Structure parameters

• Formula: C17 H16 O4
• Calculated formula: C17 H16 O4
• SMILES: OC[C@@H](O)[C@H]1[C@@H](OC(=O)C1=C)c1cccc2c1cccc2
• Title of publication: Diastereoselective allylation-based asymmetric total synthesis of 1,10-<i>seco</i>-guaianolides.
• Authors of publication: Fernandes, Rodney A.; Ranjan, Ravikant S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 811 - 822
• a: 5.1299 ± 0.0004 Å
• b: 14.7848 ± 0.001 Å
• c: 9.1241 ± 0.0006 Å
• α: 90°
• β: 90.366 ± 0.007°
• γ: 90°
• Cell volume: 692 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0482
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No