Information card for entry 4029725

Structure parameters

• Formula: C19 H21 N3 O6
• Calculated formula: C19 H21 N3 O6
• SMILES: O=C1N([C@@H]([C@@H](N(=O)=O)[C@@H]([C@@]21C(=O)N(CC2)C)c1ccccc1)C(=O)O)CC=C.O=C1N([C@H]([C@H](N(=O)=O)[C@H]([C@]21C(=O)N(CC2)C)c1ccccc1)C(=O)O)CC=C
• Title of publication: Stereoselective, nitro-Mannich/lactamisation cascades for the direct synthesis of heavily decorated 5-nitropiperidin-2-ones and related heterocycles.
• Authors of publication: Jakubec, Pavol; Cockfield, Dane M.; Helliwell, Madeleine; Raftery, James; Dixon, Darren J.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 567 - 578
• a: 11.405 ± 0.002 Å
• b: 14.943 ± 0.003 Å
• c: 10.8676 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No