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Information card for entry 7246545
Preview
| Coordinates | 7246545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H26 N2 O6 S |
|---|---|
| Calculated formula | C14 H26 N2 O6 S |
| SMILES | SC[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C.[O-]C(=O)[C@H]1[NH2+]CCC1.O |
| Title of publication | Exploration and characterization of a novel cocrystal hydrate consisting of captopril, an amino acid-derived drug |
| Authors of publication | Haku, Ryotaro; Takatori, Kazuhiko; Suzuki, Naoto; Ono, Makoto; Titapiwatanakun, Varin; Fukami, Toshiro |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 17 |
| Pages of publication | 2523 - 2533 |
| a | 6.6428 ± 0.0003 Å |
| b | 14.1206 ± 0.0007 Å |
| c | 18.279 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1714.58 ± 0.14 Å3 |
| Cell temperature | 113 K |
| Ambient diffraction temperature | 113 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283199 (current) | 2023-05-05 | cif/ Updating files of 7246545 Original log message: Adding full bibliography for 7246545.cif. |
7246545.cif |
| 282163 | 2023-04-01 | cif/ Adding structures of 7246545 via cif-deposit CGI script. |
7246545.cif |
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Users of the data should acknowledge the original authors of the
structural data.