Information card for entry 1557268
| 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 |
9.6678 ± 0.0005 Å |
| b |
12.9865 ± 0.0006 Å |
| c |
14.6942 ± 0.0007 Å |
| α |
64.386 ± 0.005° |
| β |
71.962 ± 0.004° |
| γ |
85.754 ± 0.004° |
| Cell volume |
1577.95 ± 0.16 Å3 |
| Cell temperature |
110.5 ± 0.6 K |
| Ambient diffraction temperature |
110.5 ± 0.6 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 |
0.0626 |
| Residual factor for significantly intense reflections |
0.0576 |
| Weighted residual factors for significantly intense reflections |
0.1411 |
| Weighted residual factors for all reflections included in the refinement |
0.1448 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.065 |
| Diffraction radiation wavelength |
1.54184 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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https://www.crystallography.net/1557268.html
