Information card for entry 2233736

Structure parameters

• Chemical name: (7a<i>S</i>)-(–)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>- pyrrolizin-2-yl)sulfonium
• Formula: C9 H13 N O2 S
• Calculated formula: C9 H13 N O2 S
• SMILES: S(=C1C(=O)N2[C@H](C1=O)CCC2)(C)C
• Title of publication: (7a<i>S</i>)-(–)-Dimethyl(1-oxido-3-oxo-5,6,7,7a-tetrahydro-3<i>H</i>-pyrrolizin-2-yl)sulfonium
• Authors of publication: Gutiérrez-Lazcano, Leonardo; Terán, Joel L.; Juárez, Jorge R.; Flores-Alamo, Marcos; Mendoza, Angel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o752
• a: 5.8761 ± 0.0003 Å
• b: 9.0858 ± 0.0005 Å
• c: 17.7107 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 945.56 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• 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: 0.0311
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes