Information card for entry 7130604

Structure parameters

• Chemical name: 10
• Formula: C13 H14 Br N O
• Calculated formula: C13 H14 Br N O
• SMILES: Brc1ccc(cc1)C#C[C@H]1NCCC[C@@H]1O
• 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: 5.1547 ± 0.0003 Å
• b: 8.9527 ± 0.0005 Å
• c: 27.1544 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.13 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No