Information card for entry 4023824

Structure parameters

• Formula: C26 H23 Br N2 O5 S
• Calculated formula: C26 H23 Br N2 O5 S
• SMILES: Brc1ccc(C(=O)/C=C\2N(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccc(N(=O)=O)cc3)[C@H]2CC)cc1.Brc1ccc(C(=O)/C=C\2N(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccc(N(=O)=O)cc3)[C@@H]2CC)cc1
• Title of publication: Cycloaddition of Alkynyl Ketones with N-Tosylimines Catalyzed by Bu~3~P and DMAP: Synthesis of Highly Functionalized Pyrrolidines and Azetidines
• Authors of publication: Ling-Guo Meng; Peijie Cai; Qingxiang Guo; Song Xue
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8491 - 8496
• a: 13.117 ± 0.005 Å
• b: 18.601 ± 0.005 Å
• c: 11.063 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.678 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2585.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0622
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No