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Information card for entry 2311356
Preview
| Coordinates | 2311356.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>^6^-Benzoyladenine‒4-hydroxybenzoic acid (1/1) |
|---|---|
| Formula | C19 H15 N5 O4 |
| Calculated formula | C19 H15 N5 O4 |
| SMILES | O=C(Nc1ncnc2nc[nH]c12)c1ccccc1.OC(=O)c1ccc(O)cc1 |
| Title of publication | Supra-molecular hydrogen-bonding patterns in a 1:1 co-crystal of the N(7)-H tautomeric form of <i>N</i><sup>6</sup>-benzoyl-adenine with 4-hy-droxy-benzoic acid. |
| Authors of publication | Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 3 |
| Pages of publication | 383 - 386 |
| a | 14.7579 ± 0.0005 Å |
| b | 6.793 ± 0.0003 Å |
| c | 17.2873 ± 0.0005 Å |
| α | 90° |
| β | 91.287 ± 0.003° |
| γ | 90° |
| Cell volume | 1732.62 ± 0.11 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245820 (current) | 2019-12-25 | cif/ Adding structures of 2311356 via cif-deposit CGI script. |
2311356.cif |
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