Information card for entry 7160312

Structure parameters

• Formula: C16 H10 Br2 O3 S
• Calculated formula: C16 H10 Br2 O3 S
• Title of publication: Construction of diaryl oxacyclic sulfones <i>via</i> Bi(OTf)₃-catalyzed intramolecular cyclocondensation of 1,3-diaroylsulfones.
• Authors of publication: Chang, Meng-Yang; Lin, Chun-Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1662 - 1672
• a: 8.4471 ± 0.0003 Å
• b: 10.912 ± 0.0004 Å
• c: 17.0111 ± 0.0006 Å
• α: 90°
• β: 101.652 ± 0.004°
• γ: 90°
• Cell volume: 1535.68 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No