Information card for entry 1543344

Structure parameters

• Chemical name: 3-Carboxy-2-(piperidin-1-ium-1-yl)propanoate
• Formula: C9 H15 N O4
• Calculated formula: C9 H15 N O4
• SMILES: C1CCCC[NH+]1C(C(=O)[O-])CC(=O)O
• Title of publication: 3-Carboxy-2-(piperidin-1-ium-1-yl)propanoate
• Authors of publication: Sudhahar, S.; Sankaranarayanan, K.; Ravi, G.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 5
• Pages of publication: x160748
• a: 9.8364 ± 0.0008 Å
• b: 5.9731 ± 0.0005 Å
• c: 17.0805 ± 0.0015 Å
• α: 90°
• β: 98.152 ± 0.005°
• γ: 90°
• Cell volume: 993.4 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1042
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes