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Information card for entry 1543344
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| Coordinates | 1543344.cif |
|---|---|
| Structure factors | 1543344.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183060 (current) | 2016-05-21 | cif/ hkl/ Adding structures of 1543344 via cif-deposit CGI script. |
1543344.cif 1543344.hkl |
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Users of the data should acknowledge the original authors of the
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