Information card for entry 7159747

Structure parameters

• Formula: C20 H21 Br2 N O2 S
• Calculated formula: C20 H21 Br2 N O2 S
• SMILES: Br/C(=C\1C(CN(S(=O)(=O)c2ccc(cc2)C)C1)(C)C)c1ccc(Br)cc1
• 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: 24.3597 ± 0.0008 Å
• b: 6.0092 ± 0.0002 Å
• c: 13.7493 ± 0.0005 Å
• α: 90°
• β: 97.85 ± 0.002°
• γ: 90°
• Cell volume: 1993.79 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0294
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No