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Information card for entry 1557269
Preview
| Coordinates | 1557269.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H30 Cl2 N5 O6 |
|---|---|
| Calculated formula | C33 H30 Cl2 N5 O6 |
| Title of publication | Ketoconazole - p-aminobenzoic acid cocrystal: revival of an old drug by crystal engineering. |
| Authors of publication | Martin, Flavia; Pop, Mihaela; Kacso, Irina; Grosu, Ioana Georgeta; Miclaus, Maria; Vodnar, Dan; Lung, Ildiko; Filip, Gabriela Adriana; Olteanu, Elena Diana; Moldovan, Remus; Nagy, Andras; Filip, Xenia; Baldea, Ioana |
| Journal of publication | Molecular pharmaceutics |
| Year of publication | 2020 |
| a | 9.7532 ± 0.0004 Å |
| b | 13.0997 ± 0.0006 Å |
| c | 14.7094 ± 0.0007 Å |
| α | 65.035 ± 0.005° |
| β | 72.196 ± 0.004° |
| γ | 84.857 ± 0.004° |
| Cell volume | 1620.45 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0921 |
| Residual factor for significantly intense reflections | 0.0712 |
| Weighted residual factors for significantly intense reflections | 0.2319 |
| Weighted residual factors for all reflections included in the refinement | 0.2489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.636 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247964 (current) | 2020-02-08 | cif/ Adding structures of 1557269 via cif-deposit CGI script. |
1557269.cif |
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Users of the data should acknowledge the original authors of the
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