Information card for entry 7158945

Structure parameters

• Formula: C33 H28 O9 S3
• Calculated formula: C33 H28 O9 S3
• SMILES: S(=O)(=O)(Cc1cc(O)c(S(=O)(=O)c2ccccc2)c(c1S(=O)(=O)c1ccccc1)c1ccc(OC)c(OC)c1)c1ccccc1
• Title of publication: Tandem cyclocondensation of 1,3-bis-sulfonylpropan-2-ones with arylaldehydes. One-pot synthesis of tris-sulfonyl 3-arylphenols
• Authors of publication: Hsueh, Nai-Chen; Chang, Meng-Yang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 15.3737 ± 0.001 Å
• b: 12.3601 ± 0.0004 Å
• c: 16.9313 ± 0.0011 Å
• α: 90°
• β: 114.66 ± 0.008°
• γ: 90°
• Cell volume: 2923.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No