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Information card for entry 7247839
Preview
| Coordinates | 7247839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H40 N6 O6 |
|---|---|
| Calculated formula | C28 H40 N6 O6 |
| SMILES | c1cc(ccn1)C(=O)N/N=C(C)\C.C(=O)(CCCCCCCCC(=O)O)O.c1cc(ccn1)C(=O)N/N=C(C)/C |
| Title of publication | The design of a series of cocrystals featuring dicarboxylic acid with a modified isoniazid derivative |
| Authors of publication | Scheepers, Matthew C.; Lemmerer, Andreas |
| Journal of publication | CrystEngComm |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 3 |
| Pages of publication | 268 - 276 |
| a | 7.9554 ± 0.0004 Å |
| b | 13.7715 ± 0.0008 Å |
| c | 14.6005 ± 0.0008 Å |
| α | 72.874 ± 0.003° |
| β | 75.014 ± 0.003° |
| γ | 84.453 ± 0.003° |
| Cell volume | 1476.32 ± 0.14 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 | 0.0783 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289458 (current) | 2024-02-04 | cif/ Updating files of 7247836, 7247837, 7247838, 7247839, 7247840 Original log message: Adding full bibliography for 7247836--7247840.cif. |
7247839.cif |
| 288103 | 2023-12-07 | cif/ Adding structures of 7247836, 7247837, 7247838, 7247839, 7247840 via cif-deposit CGI script. |
7247839.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.