Information card for entry 2218989

Structure parameters

• Chemical name: 5-Hydroxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate
• Formula: C5 H11 N O5 S
• Calculated formula: C5 H11 N O5 S
• SMILES: C1(CCC[N+]=1C)O.O=S(=O)(O)[O-]
• Title of publication: 5-Hydroxy-1-methyl-3,4-dihydro-2<i>H</i>-pyrrolium hydrogensulfate
• Authors of publication: Fang, Yan-Xiong; Huang, Hua-Rong; Du, Zhi-Yun; Huang, Bao-Hua; Zhang, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1622
• a: 6.5418 ± 0.0014 Å
• b: 10.964 ± 0.002 Å
• c: 11.614 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 833 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes