Information card for entry 2223902

Structure parameters

• Common name: Steviamine
• Chemical name: (1<i>R</i>,2<i>S</i>,3<i>R</i>,5<i>R</i>,8a<i>R</i>)-3-Hydroxymethyl-5- methyloctahydroindolizine-1,2-diol hydrobromide
• Formula: C10 H20 Br N
• Calculated formula: C10 H20 Br N O3
• SMILES: [Br-].O[C@H]1[C@@H](O)[C@H]([NH+]2[C@@H]1CCC[C@H]2C)CO
• Title of publication: Steviamine, a new class of indolizidine alkaloid [(1<i>R</i>,2<i>S</i>,3<i>R</i>,5<i>R</i>,8a<i>R</i>)-3-hydroxymethyl-5-methyloctahydroindolizine-1,2-diol hydrobromide]
• Authors of publication: Thompson, Amber L.; Michalik, Agnieszka; Nash, Robert J.; Wilson, Francis X.; van Well, Renate; Johnson, Peter; Fleet, George W. J.; Yu, Chu-Yi; Hu, Xiang-Guo; Cooper, Richard I.; Watkin, David J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2904 - o2905
• a: 8.4616 ± 0.0001 Å
• b: 8.8762 ± 0.0001 Å
• c: 15.827 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188.72 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0291
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for all reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes