Information card for entry 2232567

Structure parameters

• Chemical name: (4<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-Ethyl-7,8-dihydroxy- 4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium iodide
• Formula: C11 H22 I N O2
• Calculated formula: C11 H22 I N O2
• SMILES: C1CC[C@H]2[C@@H]([C@H]([C@H](C[N+]12C)CC)O)O.[I-]
• Title of publication: (4<i>R</i>,6<i>S</i>,7<i>S</i>,8<i>S</i>,8a<i>S</i>)-6-Ethyl-7,8-dihydroxy-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium iodide
• Authors of publication: Vrábel, Viktor; Sivý, Július; Švorc, Ľubomír; Šafář, Peter; Žužiová, Jozefína
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3520 - o3521
• a: 8.18603 ± 0.00014 Å
• b: 10.82977 ± 0.00014 Å
• c: 8.19874 ± 0.00013 Å
• α: 90°
• β: 110.369 ± 0.0019°
• γ: 90°
• Cell volume: 681.39 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes