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Information card for entry 2233911
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| Coordinates | 2233911.cif |
|---|---|
| Structure factors | 2233911.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Carboxypiperidinium-1-yl)pyridine-3-carboxylate |
|---|---|
| Formula | C12 H14 N2 O4 |
| Calculated formula | C12 H14 N2 O4 |
| SMILES | O=C(O)C1CC[NH+](c2ncccc2C(=O)[O-])CC1 |
| Title of publication | 2-(4-Carboxypiperidinium-1-yl)pyridine-3-carboxylate |
| Authors of publication | Fan, Ping; Ge, Chunhua; Sun, Mingjun; Li, Weiwei; Shang, Runshan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o913 |
| a | 7.1094 ± 0.0014 Å |
| b | 18.667 ± 0.004 Å |
| c | 8.6603 ± 0.0017 Å |
| α | 90° |
| β | 93.57 ± 0.03° |
| γ | 90° |
| Cell volume | 1147.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233911.cif 2233911.hkl |
| 181261 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/39. |
2233911.cif 2233911.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2233911.cif 2233911.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233911.cif 2233911.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233911.cif 2233911.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233911.cif 2233911.hkl |
| 51163 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233911 via cif-deposit CGI script. |
2233911.cif |
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Users of the data should acknowledge the original authors of the
structural data.