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Information card for entry 2012112
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| Coordinates | 2012112.cif |
|---|---|
| Structure factors | 2012112.hkl |
| Original IUCr paper | HTML |
| Common name | isonipecotic acid |
|---|---|
| Chemical name | 4-piperidinecarboxylic acid |
| Formula | C6 H13 N O3 |
| Calculated formula | C6 H13 N O3 |
| SMILES | C(=O)(C1CC[NH2+]CC1)[O-].O |
| Title of publication | Zwitterionic 4-piperidinecarboxylic acid monohydrate |
| Authors of publication | Delgado, Gerzon; Mora, Asiloé J.; Bahsas, Ali |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | 965 - 967 |
| a | 11.9647 ± 0.0011 Å |
| b | 8.3276 ± 0.0007 Å |
| c | 7.6054 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 757.78 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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