Information card for entry 2233821

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>,6<i>R</i>,7a<i>S</i>)-1,2,6-Trihydroxyhexahydro- 1<i>H</i>-pyrrolizin-3-one
• Formula: C7 H11 N O4
• Calculated formula: C7 H11 N O4
• SMILES: O[C@H]1C(=O)N2C[C@H](O)C[C@H]2[C@@H]1O
• Title of publication: (1<i>S</i>,2<i>R</i>,6<i>R</i>,7a<i>S</i>)-1,2,6-Trihydroxyhexahydro-1<i>H</i>-pyrrolizin-3-one
• Authors of publication: Oliveira, F. L.; Freire, K. R. L.; Aparicio, R.; Coelho, F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o586
• a: 4.6983 ± 0.0003 Å
• b: 14.5424 ± 0.001 Å
• c: 5.5271 ± 0.0004 Å
• α: 90°
• β: 99.663 ± 0.003°
• γ: 90°
• Cell volume: 372.28 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes