Information card for entry 7151020

Structure parameters

• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: O=C1N[C@](C(=O)O)(CC1)[C@@H](C)C=C.O=C1N[C@@](C(=O)O)(CC1)[C@H](C)C=C
• Title of publication: Rapid diastereocontrolled synthesis of 2,2,5-trisubstituted pyrrolidines
• Authors of publication: Chandan, Nandkishkor; Moloney, Mark G.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3664 - 3666
• a: 6.9787 ± 0.0002 Å
• b: 14.2583 ± 0.0004 Å
• c: 9.8765 ± 0.0003 Å
• α: 90°
• β: 107.733 ± 0.0014°
• γ: 90°
• Cell volume: 936.06 ± 0.05 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: 0.0548
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No