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Information card for entry 7240225
Preview
| Coordinates | 7240225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 N2 O4 |
|---|---|
| Calculated formula | C22 H22 N2 O4 |
| SMILES | n1ccc(cc1)CCc1ccncc1.OC(=O)C[C@@H](c1ccccc1)C(=O)O |
| Title of publication | Melting point–solubility–structure correlations in chiral and racemic model cocrystals |
| Authors of publication | Kilinkissa, Ornella E. Y.; Govender, Krishna Kuben; Bathori, Nikoletta B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 6.5705 ± 0.0013 Å |
| b | 9.2493 ± 0.0018 Å |
| c | 17.129 ± 0.003 Å |
| α | 92.82 ± 0.03° |
| β | 99.52 ± 0.03° |
| γ | 110.25 ± 0.03° |
| Cell volume | 956.8 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240225.cif |
| 249813 | 2020-03-28 | cif/ Adding structures of 7240223, 7240224, 7240225, 7240226, 7240227 via cif-deposit CGI script. |
7240225.cif |
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Users of the data should acknowledge the original authors of the
structural data.