Information card for entry 4033789

Structure parameters

• Formula: C28 H17 Br3 O3 S
• Calculated formula: C28 H17 Br3 O3 S
• SMILES: Brc1ccc(C(=C2O/C(c3c2cccc3)=C\S(=O)(=O)c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
• Title of publication: Generation of 1,3-Dimethylene-Substituted Isobenzofurans via Pd(II)-Catalyzed Selective Oxo-cyclization/SO₂ Insertion Cascade of β-Alkynyl Ketones.
• Authors of publication: Liu, Shuai; Chen, Ke; Hao, Wen-Juan; Tu, Xing-Chao; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1964 - 1971
• a: 22.149 ± 0.002 Å
• b: 5.7598 ± 0.0005 Å
• c: 23.403 ± 0.002 Å
• α: 90°
• β: 112.289 ± 0.003°
• γ: 90°
• Cell volume: 2762.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2223
• Residual factor for significantly intense reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.2933
• Weighted residual factors for all reflections included in the refinement: 0.3371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No