Information card for entry 7158941

Structure parameters

• Formula: C33 H28 Cl2 O7 S3
• Calculated formula: C33 H28 Cl2 O7 S3
• SMILES: S(=O)(=O)(Cc1cc(O)c(S(=O)(=O)c2ccccc2)c(c1S(=O)(=O)c1ccccc1)c1ccc(cc1)C)c1ccccc1.ClCCl
• 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: 8.5479 ± 0.0003 Å
• b: 20.0152 ± 0.0006 Å
• c: 18.621 ± 0.0006 Å
• α: 90°
• β: 92.164 ± 0.003°
• γ: 90°
• Cell volume: 3183.56 ± 0.18 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.1271
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2066
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No