Information card for entry 1507365

Structure parameters

• Formula: C23 H22 Br N O6
• Calculated formula: C23 H22 Br N O6
• SMILES: Brc1ccc([C@@H]2N([C@H](C(=C2C(=O)OC)C(=O)OC)C(=O)OCC)c2ccccc2)cc1.Brc1ccc([C@H]2N([C@@H](C(=C2C(=O)OC)C(=O)OC)C(=O)OCC)c2ccccc2)cc1
• Title of publication: Catalytic, three-component assembly reaction for the synthesis of pyrrolidines.
• Authors of publication: Galliford, Chris V.; Beenen, Melissa A.; Nguyen, SonBinh T; Scheidt, Karl A.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 3487 - 3490
• a: 10.1952 ± 0.0017 Å
• b: 12.015 ± 0.002 Å
• c: 17.932 ± 0.004 Å
• α: 90°
• β: 95.28 ± 0.02°
• γ: 90°
• Cell volume: 2187.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No