Information card for entry 7130606

Structure parameters

• Formula: C23 H24 Br N O3
• Calculated formula: C23 H24 Br N O3
• SMILES: Brc1ccc(C#C[C@H]2N([C@H](c3ccccc3)[C@H](O)C2)C(=O)OC(C)(C)C)cc1.Brc1ccc(C#C[C@@H]2N([C@@H](c3ccccc3)[C@@H](O)C2)C(=O)OC(C)(C)C)cc1
• Title of publication: SmI2‑Mediated Intermolecular Addition-Elimination of Piperidine and Pyrrolidine N-α-Radicals with Arylacetylene Sulfones
• Authors of publication: Liu, Chang-Hong; Guo, Jiangming; Li, Xin; Sun, Jianting; Wei, Bangguo; Si, Chang-Mei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 20.352 ± 0.006 Å
• b: 9.238 ± 0.003 Å
• c: 24.982 ± 0.009 Å
• α: 90°
• β: 113.392 ± 0.007°
• γ: 90°
• Cell volume: 4311 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No