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Information card for entry 2237297
Preview
| Coordinates | 2237297.cif |
|---|---|
| Structure factors | 2237297.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^]zinc monohydrate |
|---|---|
| Formula | C23 H27 N5 O12 Zn |
| Calculated formula | C23 H27 N5 O12 Zn |
| SMILES | [Zn]1(OC(=O)c2cn(c3nc(N4CC[NH2+]CC4)ncc3c2=[O]1)CC)([OH2])([OH2])OC(=O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O |
| Title of publication | Diaqua(5-carboxybenzene-1,3-dicarboxylato-κ<i>O</i>^1^)[8-ethyl-5-oxo-2-(piperazin-4-ium-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato-κ^2^<i>O</i>^5^,<i>O</i>^6^]zinc monohydrate |
| Authors of publication | Ye, Zhong-Li; Xin, Guang-Hua; Zhang, Fu-Tian; Xiao, Dong-Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | m127 |
| a | 13.5019 ± 0.0011 Å |
| b | 12.5743 ± 0.001 Å |
| c | 17.7314 ± 0.001 Å |
| α | 90° |
| β | 125.575 ± 0.004° |
| γ | 90° |
| Cell volume | 2448.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.031 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
| 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. |
2237297.cif 2237297.hkl |
| 181294 | 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 2/23/72. |
2237297.cif 2237297.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2237297.cif 2237297.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. | 2237297.cif 2237297.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237297.cif 2237297.hkl |
| 75297 | 2013-03-09 | cif/ Adding structures of 2237297 via cif-deposit CGI script. |
2237297.cif |
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Users of the data should acknowledge the original authors of the
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