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Information card for entry 2107492
Preview
| Coordinates | 2107492.cif |
|---|---|
| Structure factors | 2107492.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | tris(2-hydroxy-6-methyl-pyridine) phloroglucinol hydrate |
|---|---|
| Formula | C24 H29 N3 O7 |
| Calculated formula | C24 H29 N3 O7 |
| SMILES | [nH]1c(=O)cccc1C.[nH]1c(=O)cccc1C.[nH]1c(=O)cccc1C.Oc1cc(O)cc(O)c1.O |
| Title of publication | Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and <i>N</i>-heterocycles |
| Authors of publication | Cvetkovski, Aleksandar; Bertolasi, Valerio; Ferretti, Valeria |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 326 - 334 |
| a | 12.2625 ± 0.0005 Å |
| b | 14.1634 ± 0.0007 Å |
| c | 15.425 ± 0.0009 Å |
| α | 90° |
| β | 113.843 ± 0.0016° |
| γ | 90° |
| Cell volume | 2450.4 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| 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 | 0.2346 |
| Residual factor for significantly intense reflections | 0.0958 |
| Weighted residual factors for significantly intense reflections | 0.2371 |
| Weighted residual factors for all reflections included in the refinement | 0.3254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2107492.cif 2107492.hkl |
| 183628 | 2016-06-17 | cif/ Updating files of 2107492, 2107493, 2107494, 2107495, 2107496 Original log message: Adding full bibliography for 2107492--2107496.cif. |
2107492.cif 2107492.hkl |
| 182939 | 2016-05-14 | cif/ hkl/ Adding structures of 2107492, 2107493, 2107494, 2107495, 2107496 via cif-deposit CGI script. |
2107492.cif 2107492.hkl |
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Users of the data should acknowledge the original authors of the
structural data.