Information card for entry 7159746

Structure parameters

• Formula: C22 H24 Br N O4 S
• Calculated formula: C22 H24 Br N O4 S
• SMILES: BrC(=C1\C(CN(S(=O)(=O)c2ccc(cc2)C)C1)(C)C)\c1cc(ccc1)C(=O)OC
• Title of publication: Highly effective and selective FeBr₃-promoted deuterium bromination/cyclization of 1,<i>n</i>-enynes.
• Authors of publication: Li, Ping; Du, Zhongjian; Wu, Baofeng; Zhao, Xin; You, Yang'en
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 959 - 964
• a: 26.5945 ± 0.0008 Å
• b: 6.1407 ± 0.0002 Å
• c: 13.3679 ± 0.0004 Å
• α: 90°
• β: 103.498 ± 0.001°
• γ: 90°
• Cell volume: 2122.79 ± 0.11 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No