Information card for entry 4023823

Structure parameters

• Formula: C26 H24 Br N O3 S
• Calculated formula: C26 H24 Br N O3 S
• SMILES: Brc1ccc([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@@H](C=C2C(=O)c2ccccc2)CC)cc1.Brc1ccc([C@H]2N(S(=O)(=O)c3ccc(cc3)C)[C@H](C=C2C(=O)c2ccccc2)CC)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: 39.435 ± 0.005 Å
• b: 15.399 ± 0.002 Å
• c: 15.384 ± 0.002 Å
• α: 90°
• β: 99.734 ± 0.003°
• γ: 90°
• Cell volume: 9208 ± 2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1057
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No