Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020257
Preview
| Coordinates | 2020257.cif |
|---|---|
| Structure factors | 2020257.hkl |
| Original IUCr paper | HTML |
| Common name | N6-benzoyladenine 3-hydroxypyridin-1-ium-2-carboxylate (1/1) |
|---|---|
| Chemical name | <i>N</i>^6^-Benzoyladenine‒3-hydroxypyridinium-2-carboxylate (1/1) |
| Formula | C18 H14 N6 O4 |
| Calculated formula | C18 H14 N6 O4 |
| SMILES | n1cnc2nc[nH]c2c1NC(=O)c1ccccc1.[O-]C(=O)c1[nH+]cccc1O |
| 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 | 8.3961 ± 0.0004 Å |
| b | 9.8673 ± 0.0005 Å |
| c | 11.068 ± 0.0007 Å |
| α | 66.137 ± 0.005° |
| β | 83.459 ± 0.004° |
| γ | 79.546 ± 0.004° |
| Cell volume | 823.81 ± 0.08 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020257.cif 2020257.hkl |
| 169161 | 2015-10-15 | cif/ hkl/ Adding structures of 2020257, 2020258 via cif-deposit CGI script. |
2020257.cif 2020257.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.