Information card for entry 2228305

Structure parameters

• Chemical name: (6<i>S</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-Ethyl-7,8- dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2<i>H</i>)-one monohydrate
• Formula: C10 H19 N O4
• Calculated formula: C10 H19 N O4
• SMILES: C1(=O)CC[C@H]2[C@@H]([C@H]([C@H](CN12)CC)O)O.O
• Title of publication: (6<i>S</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-Ethyl-7,8-dihydroxy-1,5,6,7,8,8a-hexahydroindolizin-3(2<i>H</i>)-one monohydrate
• Authors of publication: Vrábel, Viktor; Švorc, Ľubomír; Šafář, Peter; Žúžiová, Jozefína
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3112 - o3113
• a: 7.1398 ± 0.0003 Å
• b: 7.3169 ± 0.0002 Å
• c: 20.8466 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1089.05 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes