Information card for entry 7159105

Structure parameters

• Formula: C23 H20 O3 S
• Calculated formula: C23 H20 O3 S
• SMILES: S(=O)(=O)(C1(C(=O)c2ccccc2)Cc2ccccc2C1)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: 15.9413 ± 0.0002 Å
• b: 11.7661 ± 0.0001 Å
• c: 19.6971 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3694.52 ± 0.07 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No