Information card for entry 7130140

Structure parameters

• Formula: C34 H27 Br O5 S Se
• Calculated formula: C34 H27 Br O5 S Se
• SMILES: [Se](c1ccccc1)[C@H]1C(=O)C=C[C@]2(OCC(S(=O)(=O)c3ccc(OC)cc3)=C([C@@H]12)c1ccccc1)c1ccc(Br)cc1.[Se](c1ccccc1)[C@H]1[C@@H]2[C@@](OCC(=C2c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)(C=CC1=O)c1ccc(Br)cc1
• Title of publication: A Metal-free Four-component Sulfonylation, Giese Cyclization, Selenylation Cascade via Insertion of Sulfur Dioxide
• Authors of publication: Volla, Chandra; Nair, Akshay Murali; Halder, Indranil
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.7248 ± 0.0002 Å
• b: 20.423 ± 0.0008 Å
• c: 21.7248 ± 0.001 Å
• α: 115.65 ± 0.004°
• β: 98.002 ± 0.003°
• γ: 97.217 ± 0.003°
• Cell volume: 2992.5 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No