Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7207594
Preview
| Coordinates | 7207594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 242 (3-pyridyl)-CONH-N=CH-(2-pyridyl), hexanoic acid hydrate |
|---|---|
| Formula | C18 H24 N4 O4 |
| Calculated formula | C18 H24 N4 O4 |
| SMILES | O.n1ccc(cc1)C(=O)N/N=C/c1ncccc1.C(=O)(O)CCCCC |
| Title of publication | The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients |
| Authors of publication | Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2435 |
| a | 6.6573 ± 0.0013 Å |
| b | 8.1256 ± 0.0014 Å |
| c | 18.128 ± 0.003 Å |
| α | 95.391 ± 0.01° |
| β | 97.999 ± 0.012° |
| γ | 104.439 ± 0.014° |
| Cell volume | 931.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1249 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207594.cif |
| 180406 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75. |
7207594.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207594.cif |
| 52045 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207594, 7207595, 7207596, 7207597, 7207598, 7207599, 7207600, 7207601, 7207602, 7207603, 7207604, 7207605 via cif-deposit CGI script. |
7207594.cif |
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.