Information card for entry 7160600

Structure parameters

• Formula: C12 H12 O6
• Calculated formula: C12 H12 O6
• Title of publication: One-pot synthesis of sulfonylmethyl phthalides <i>via</i> K₂S₂O₈/DMSO-mediated methylenylation/sulfonylation of eudesmic acid with sulfinates.
• Authors of publication: Chang, Meng-Yang; Ou, Chen-Yo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 27
• Pages of publication: 6603 - 6609
• a: 3.8823 ± 0.0002 Å
• b: 30.4422 ± 0.0018 Å
• c: 9.0099 ± 0.0006 Å
• α: 90°
• β: 94.758 ± 0.005°
• γ: 90°
• Cell volume: 1061.17 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No