Information card for entry 7159111

Structure parameters

• Formula: C42 H36 O8 S2
• Calculated formula: C42 H36 O8 S2
• SMILES: S(=O)(=O)(/C1=C(/OCc2ccccc2CC(S(=O)(=O)c2ccc(cc2)C)(Cc2ccccc2C1)C(=O)c1occc1)c1occc1)c1ccc(cc1)C
• Title of publication: Tandem <i>C</i>- and <i>O</i>-alkylative annulation of β-ketosulfones with 1,2-bisbromomethyl arenes: one-pot construction of sulfonyl indanes and dioxadibenzofused macrocycles.
• Authors of publication: Hsueh, Nai-Chen; Chen, Kuan-Ting; Chang, Meng-Yang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 7
• Pages of publication: 1487 - 1500
• a: 11.1955 ± 0.0004 Å
• b: 13.5009 ± 0.0006 Å
• c: 14.0064 ± 0.0006 Å
• α: 91.424 ± 0.003°
• β: 109.342 ± 0.004°
• γ: 107.452 ± 0.004°
• Cell volume: 1887.39 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0897
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No