Information card for entry 7159192

Structure parameters

• Formula: C34 H40 O11 S
• Calculated formula: C34 H40 O11 S
• SMILES: S(=O)(=O)(CC1c2c(C=C(OC(=O)Cc3cc(OC)c(OC)cc3)c3c1cc(OC)cc3)cc(OC)c(OC)c2)C.O(C(=O)C)CC
• Title of publication: One-pot synthesis of sulfonyl dibenzosuberdiones <i>via</i> In(OTf)₃-promoted double Friedel-Crafts reactions of oxygenated arylacetic acids with β-arylvinyl sulfones.
• Authors of publication: Chang, Meng-Yang; Lin, Chun-Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 2405 - 2416
• a: 21.9528 ± 0.0008 Å
• b: 12.0021 ± 0.0005 Å
• c: 12.5898 ± 0.0005 Å
• α: 90°
• β: 91.55 ± 0.004°
• γ: 90°
• Cell volume: 3315.9 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2411
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No