Information card for entry 7151021

Structure parameters

• Formula: C8 H11 N O3
• Calculated formula: C8 H11 N O3
• SMILES: O=C1NC(CC1)(CC=C)C(=O)O
• 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: 6.5272 ± 0.001 Å
• b: 12.559 ± 0.002 Å
• c: 10.5571 ± 0.0019 Å
• α: 90°
• β: 93.26 ± 0.006°
• γ: 90°
• Cell volume: 864 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1239
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1234
• 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