Information card for entry 7109275

Structure parameters

• Formula: C27 H25 Br N2 O5
• Calculated formula: C27 H25 Br N2 O5
• SMILES: Brc1ccc(cc1)[C@@H]1[C@]([C@@H]([C@@H](C(=O)OC)N1)c1ccccc1)(C(=O)OC)NC(=O)c1ccccc1.Brc1ccc(cc1)[C@H]1[C@@]([C@H]([C@H](C(=O)OC)N1)c1ccccc1)(C(=O)OC)NC(=O)c1ccccc1
• Title of publication: Enantioselective synthesis of 4-aminopyrrolidine-2,4-dicarboxylate derivatives via Ag-catalyzed cycloaddition of azomethine ylides with alkylidene azlactones
• Authors of publication: Maria Gonzalez-Esguevillas; Javier Adrio; Juan C. Carretero
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4649
• a: 9.7611 ± 0.0002 Å
• b: 9.9993 ± 0.0002 Å
• c: 25.5619 ± 0.0006 Å
• α: 90°
• β: 93.031 ± 0.001°
• γ: 90°
• Cell volume: 2491.46 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No