Information card for entry 7130605

Structure parameters

• Formula: C12 H12 Br N O
• Calculated formula: C12 H12 Br N O
• 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: 9.1212 ± 0.0003 Å
• b: 5.4427 ± 0.0002 Å
• c: 11.9771 ± 0.0004 Å
• α: 90°
• β: 104.859 ± 0.001°
• γ: 90°
• Cell volume: 574.71 ± 0.03 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No