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Information card for entry 7216541
Preview
| Coordinates | 7216541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 007 oxalic acid hydrate salt |
|---|---|
| Chemical name | 3-6(-Methoxypyridin-3-yl)-5-(4-methylsulfonylphenyl)- pyridine-2-amine.ethanedioate tetrahydrate |
| Formula | C19 H26 N3 O9 S |
| Calculated formula | C19 H26 N3 O9 S |
| Title of publication | Alternative solid-state forms of a potent antimalarial aminopyridine: X-ray crystallographic, thermal and solubility aspects |
| Authors of publication | Cruickshank, Dyanne L.; Younis, Yassir; Njuguna, Nicholas M.; Ongarora, Dennis S. B.; Chibale, Kelly; Caira, Mino R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5781 |
| a | 18.581 ± 0.002 Å |
| b | 5.1754 ± 0.0007 Å |
| c | 23.326 ± 0.003 Å |
| α | 90° |
| β | 106.774 ± 0.002° |
| γ | 90° |
| Cell volume | 2147.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0653 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216541.cif |
| 180496 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65. |
7216541.cif |
| 119406 | 2014-07-07 | cif/ Updating files of 7216538, 7216539, 7216540, 7216541, 7216542, 7216543, 7216544 Original log message: Adding full bibliography for 7216538--7216544.cif. |
7216541.cif |
| 116423 | 2014-06-11 | cif/ Adding structures of 7216538, 7216539, 7216540, 7216541, 7216542, 7216543, 7216544 via cif-deposit CGI script. |
7216541.cif |
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Users of the data should acknowledge the original authors of the
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