Information card for entry 1502600

Structure parameters

• Formula: C21 H24 N2 O3
• Calculated formula: C21 H24 N2 O3
• SMILES: O=C1N(Cc2ccccc2)[C@H]([C@@H]([C@@H]1Cc1ccccc1)N(=O)=O)C(C)C.O=C1N(Cc2ccccc2)[C@@H]([C@H]([C@H]1Cc1ccccc1)N(=O)=O)C(C)C
• 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: 12.696 ± 0.0004 Å
• b: 8.2166 ± 0.0002 Å
• c: 18.0143 ± 0.0006 Å
• α: 90°
• β: 96.7494 ± 0.0013°
• γ: 90°
• Cell volume: 1866.19 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.1345
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9378
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No