Information card for entry 2312393

Structure parameters

• Common name: Vandetanib–bumetanide–acetonitrile (1/1/1)
• Chemical name: 4-({4-[(4-Bromo-2-fluorophenyl)amino]-6-methoxyquinazolin-7-yl}methoxy)-1-methylpiperazin-1-ium 2-(butylamino)-4-phenoxy-6-sulfamoylbenzoate acetonitrile monosolvate
• Formula: C41 H47 Br F N7 O7 S
• Calculated formula: C41 H47 Br F N7 O7 S
• SMILES: Brc1ccc(Nc2ncnc3c2cc(OC)c(OCC2CC[NH+](CC2)C)c3)c(F)c1.S(=O)(=O)(N)c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)[O-].N#CC
• Title of publication: Crystal structure and Hirshfeld surface analysis of a salt of antineoplastic kinase inhibitor vandetanib.
• Authors of publication: Yang, Haiwu; Liang, Minyi; Tian, Fang
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 3
• a: 12.5755 ± 0.0003 Å
• b: 12.6649 ± 0.0003 Å
• c: 14.4336 ± 0.0002 Å
• α: 68.909 ± 0.002°
• β: 82.733 ± 0.002°
• γ: 75.557 ± 0.002°
• Cell volume: 2075.3 ± 0.08 ų
• Cell temperature: 199.99 ± 0.1 K
• Ambient diffraction temperature: 200.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes