Information card for entry 1504133

Structure parameters

• Formula: C12 H16 N2 O3 S
• Calculated formula: C12 H16 N2 O3 S
• SMILES: s1c(ccc1)[C@@H]1N(C(=O)C[C@H]1N(=O)=O)CCCC.s1c(ccc1)[C@H]1N(C(=O)C[C@@H]1N(=O)=O)CCCC
• Title of publication: Nitro-Mannich/lactamization cascades for the direct stereoselective synthesis of pyrrolidin-2-ones.
• Authors of publication: Pelletier, Sophie M.-C.; Ray, Peter C.; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4512 - 4515
• a: 6.2673 ± 0.0001 Å
• b: 25.0168 ± 0.0005 Å
• c: 8.7697 ± 0.0002 Å
• α: 90°
• β: 105.982 ± 0.0009°
• γ: 90°
• Cell volume: 1321.84 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9578
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No