Information card for entry 2008072

Structure parameters

• Common name: (1R*,7aS*)-hexahydro-7-carboxymethyl-3H-pyrrolizidin-3-one
• Chemical name: 1-(5-Oxo-2,3,5,6,7,7a-hexahydro-1H-pyrrolizinyl)acetic acid
• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: OC(=O)C[C@H]1CCN2C(=O)CC[C@@H]12.OC(=O)C[C@@H]1CCN2C(=O)CC[C@H]12
• Title of publication: Hydrogen bonding in [(1<i>R</i>*,7a<i>S</i>*)-hexahydro-5-oxo-1<i>H</i>-pyrrolizinyl-1-yl]acetic acid
• Authors of publication: Gerkin, Roger E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 84 - 87
• a: 7.1459 ± 0.001 Å
• b: 7.5905 ± 0.0009 Å
• c: 8.8515 ± 0.0008 Å
• α: 82.682 ± 0.009°
• β: 77.437 ± 0.009°
• γ: 68.864 ± 0.01°
• Cell volume: 436.46 ± 0.09 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for significantly intense reflections: 1.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No