Information card for entry 1502598

Structure parameters

• Formula: C18 H26 N2 O3
• Calculated formula: C18 H26 N2 O3
• SMILES: C1(=O)[C@H]([C@H](N(=O)=O)[C@H](N1CCCC)C(C)C)Cc1ccccc1.C1(=O)[C@@H]([C@@H](N(=O)=O)[C@@H](N1CCCC)C(C)C)Cc1ccccc1
• Title of publication: Diastereoselective synthesis of 1,3,5-trisubstituted 4-nitropyrrolidin-2-ones via a nitro-Mannich/lactamization cascade.
• Authors of publication: Pelletier, Sophie M.-C.; Ray, Peter C.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6406 - 6409
• a: 8.3457 ± 0.0013 Å
• b: 18.861 ± 0.003 Å
• c: 11.0182 ± 0.0017 Å
• α: 90°
• β: 96.511 ± 0.007°
• γ: 90°
• Cell volume: 1723.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No