Information card for entry 1557269

Structure parameters

• 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 ų
• 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