Information card for entry 7159729

Structure parameters

• Formula: C11 H12 O4 S
• Calculated formula: C11 H12 O4 S
• 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: 8.5447 ± 0.0004 Å
• b: 10.2606 ± 0.0005 Å
• c: 12.5052 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1096.38 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No