Information card for entry 7250630

Structure parameters

• Common name: Vandetanib Ibuprofen
• Chemical name: 4-(((4-((4-bromo-2-fluorophenyl)amino)-6-methoxyquinazolin-7-yl)oxy)methyl)-1-methylpiperidin-1-ium 2-(4-isobutylphenyl)propanoate
• Formula: C35 H42 Br F N4 O4
• Calculated formula: C35 H42 Br F N4 O4
• Title of publication: A current insight into the drug–drug molecular adducts of an anti-cancer drug vandetanib with various NSAIDs
• Authors of publication: Abishek, K. G.; Kenguva, Gowtham; Giri, Lopamudra; Venkat Shivaji Ramarao, E. V.; Dhilli Rao, Gorja; Dandela, Rambabu
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 2998 - 3005
• a: 10.192 ± 0.003 Å
• b: 13.023 ± 0.004 Å
• c: 13.452 ± 0.004 Å
• α: 94.774 ± 0.008°
• β: 105.146 ± 0.008°
• γ: 94.739 ± 0.007°
• Cell volume: 1707.3 ± 0.9 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No