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Information card for entry 4510284
Preview
| Coordinates | 4510284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H26 N4 O3 |
|---|---|
| Calculated formula | C28 H26 N4 O3 |
| SMILES | CCn1c2c(c(=O)c(C(=O)O)c1)ccc(C)n2.c12ccccc1[nH]cc2.c12ccccc1[nH]cc2 |
| Title of publication | Virtual Screening Identifies New Cocrystals of Nalidixic Acid |
| Authors of publication | Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1749 |
| a | 13.2492 ± 0.0002 Å |
| b | 10.8238 ± 0.00014 Å |
| c | 8.37998 ± 0.0001 Å |
| α | 96.0718 ± 0.0008° |
| β | 93.5031 ± 0.0011° |
| γ | 91.5041 ± 0.001° |
| Cell volume | 1192.12 ± 0.03 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 R(I) for significantly intense reflections | 3.9217 |
| Goodness-of-fit parameter for all reflections | 3.74 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54175 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510284.cif |
| 179649 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/02. |
4510284.cif |
| 109015 | 2014-04-07 | cif/ Adding structures of 4510282, 4510283, 4510284, 4510285 via cif-deposit CGI script. |
4510284.cif |
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Users of the data should acknowledge the original authors of the
structural data.