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Information card for entry 2018582
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| Coordinates | 2018582.cif |
|---|---|
| Structure factors | 2018582.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>L</i>-Histdinium inosine 3':5'-cyclic phosphate |
|---|---|
| Chemical name | 5-(2-amino-2-carboxyethyl)-1<i>H</i>-imidazol-3-ium 7-hydroxy-2-oxo-6-(6-oxo-6,9-dihydro-1<i>H</i>-purin-9-yl)-4a,6,7,7a-tetrahydro- 4<i>H</i>-1,3,5,2λ^5^-furo[3,2-<i>d</i>][1,3,2λ^5^]dioxaphosphinin-2-olate |
| Formula | C16 H20 N7 O9 P |
| Calculated formula | C16 H20 N7 O9 P |
| SMILES | P1(=O)([O-])O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO1)n1c2nc[nH]c(=O)c2nc1.O=C([O-])[C@@H]([NH3+])Cc1[nH+]c[nH]c1 |
| Title of publication | The first 3':5'-cyclic nucleotide–amino acid complex: <small>L</small>-His–cIMP |
| Authors of publication | Ślepokura, Katarzyna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o311 - o316 |
| a | 5.709 ± 0.002 Å |
| b | 10.284 ± 0.003 Å |
| c | 32.795 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1925.4 ± 1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.0771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018582.cif 2018582.hkl |
| 180854 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018582.cif 2018582.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018582.cif 2018582.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018582.cif 2018582.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. | 2018582.cif 2018582.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018582.cif 2018582.hkl |
| 66040 | 2012-09-06 | cif/ Adding structures of 2018582 via cif-deposit CGI script. |
2018582.cif |
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Users of the data should acknowledge the original authors of the
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