Information card for entry 4028135

Structure parameters

• Formula: C20 H16 Br2 N2 O3
• Calculated formula: C20 H16 Br2 N2 O3
• SMILES: Brc1ccc2N3O[C@@H]4C(=O)N(C(=O)[C@@H]4[C@H]3[C@H](Br)[C@H](c2c1)c1ccccc1)C.Brc1ccc2N3O[C@H]4C(=O)N(C(=O)[C@H]4[C@@H]3[C@@H](Br)[C@@H](c2c1)c1ccccc1)C
• Title of publication: Highly trans-Stereoselective Synthesis of Bicyclic Isoxazolidines via Copper-Catalyzed Triple Cascade Catalysis
• Authors of publication: Hu Chen; Zhaofeng Wang; Yingnan Zhang; Yong Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3503 - 3509
• a: 10.199 Å
• b: 22.476 Å
• c: 8.841 Å
• α: 90°
• β: 107.61°
• γ: 90°
• Cell volume: 1931.67 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.538
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No