Information card for entry 2007862

Structure parameters

• Chemical name: (1R,7S,8aS)-1,7-dihydroxyindolizidine
• Formula: C8 H17 N O3
• Calculated formula: C8 H17 N O3
• SMILES: C1C[C@H](C[C@H]2[C@@H](CCN12)O)O.O
• Title of publication: (1<i>R</i>,7<i>S</i>,8a<i>S</i>)-1,7-Dihydroxyindolizidine Hydrate
• Authors of publication: Garofano, Lidia; Guerri, Annalisa; Orioli, Pierluigi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 11
• Pages of publication: 1705 - 1707
• a: 7.796 ± 0.003 Å
• b: 9.627 ± 0.004 Å
• c: 12.792 ± 0.004 Å
• α: 90 ± 0.03°
• β: 90 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 960.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.122
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No