Information card for entry 4029727

Structure parameters

• Formula: C23 H23 N3 O4
• Calculated formula: C23 H23 N3 O4
• SMILES: O=C1N2[C@@H]([C@@H](N(=O)=O)[C@@H]([C@]31C(=O)N(CC3)C)c1ccccc1)c1ccccc1CC2.O=C1N2[C@H]([C@H](N(=O)=O)[C@H]([C@@]31C(=O)N(CC3)C)c1ccccc1)c1ccccc1CC2
• 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: 15.0761 ± 0.0019 Å
• b: 10.72 ± 0.0013 Å
• c: 23.726 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3834.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No