Information card for entry 2211818

Structure parameters

• Common name: NDSB-221
• Chemical name: 3-(1-Methylpiperidinio)-1-propanesulfonate
• Formula: C9 H19 N O3 S
• Calculated formula: C9 H19 N O3 S
• SMILES: S(=O)(=O)([O-])CCC[N+]1(CCCCC1)C
• Title of publication: 3-(1-Methylpiperidinio)-1-propanesulfonate
• Authors of publication: Katarzyna D. Koclega; Maksymilian Chruszcz; Wladek Minor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o282 - o283
• a: 8.3 ± 0.001 Å
• b: 9.485 ± 0.001 Å
• c: 13.993 ± 0.001 Å
• α: 90°
• β: 96.396 ± 0.004°
• γ: 90°
• Cell volume: 1094.75 ± 0.19 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes