Information card for entry 7131544

Structure parameters

• Formula: C22 H26 O4 S
• Calculated formula: C22 H26 O4 S
• SMILES: S(=O)(=O)(C1CCCCC1)C1=C([C@H]2[C@@](OC1)(C=CC(=O)C2)C)c1ccccc1.S(=O)(=O)(C1CCCCC1)C1=C([C@@H]2[C@](OC1)(C=CC(=O)C2)C)c1ccccc1
• Title of publication: A visible light mediated alkyl sulfonylative cascade using Hantzsch esters <i>via</i> SO₂ insertion.
• Authors of publication: Halder, Indranil; Nair, Akshay M.; Volla, Chandra M. R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 39
• Pages of publication: 5862 - 5865
• a: 19.4337 ± 0.0005 Å
• b: 6.5348 ± 0.0001 Å
• c: 17.2542 ± 0.0006 Å
• α: 90°
• β: 114.748 ± 0.004°
• γ: 90°
• Cell volume: 1989.96 ± 0.11 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0502
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No