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Information card for entry 2020258
Preview
| Coordinates | 2020258.cif |
|---|---|
| Structure factors | 2020258.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | N6-benzoyladenine <i>DL</i>-tartaric acid (1/1) |
|---|---|
| Chemical name | <i>N</i>^6^-benzoyladenine–<i>DL</i>-tartaric acid (1/1), |
| Formula | C16 H15 N5 O7 |
| Calculated formula | C16 H15 N5 O7 |
| SMILES | n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O |
| Title of publication | Supramolecular hydrogen-bonding patterns in two cocrystals of the N(7)–H tautomeric form of <i>N</i>^6^-benzoyladenine: <i>N</i>^6^-benzoyladenine–3-hydroxypyridinium-2-carboxylate (1/1) and <i>N</i>^6^-benzoyladenine–<small>DL</small>-tartaric acid (1/1) |
| Authors of publication | Karthikeyan, Ammasai; Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| a | 7.5844 ± 0.0007 Å |
| b | 10.0175 ± 0.0009 Å |
| c | 11.9658 ± 0.001 Å |
| α | 111.669 ± 0.008° |
| β | 93.488 ± 0.007° |
| γ | 98.845 ± 0.007° |
| Cell volume | 827.95 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020258.cif 2020258.hkl |
| 181872 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020258.cif 2020258.hkl |
| 169161 | 2015-10-15 | cif/ hkl/ Adding structures of 2020257, 2020258 via cif-deposit CGI script. |
2020258.cif 2020258.hkl |
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Users of the data should acknowledge the original authors of the
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