Information card for entry 7247907

Structure parameters

• Formula: C31 H42 Br F N4 O7
• Calculated formula: C31 H42 Br F N4 O7
• SMILES: Brc1ccc(Nc2ncnc3c2cc(OC)c(OCC2CC[NH+](CC2)C)c3)c(F)c1.O=C(O)CCCCCCCC(=O)[O-].O
• Title of publication: Novel molecular adducts of an anti-cancer drug vandetanib with enhanced solubility
• Authors of publication: Bandaru, Ravi Kumar; Giri, Lopamudra; Krishna, Gamidi Rama; Dandela, Rambabu
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 248 - 260
• a: 8.866 ± 0.001 Å
• b: 14.05 ± 0.001 Å
• c: 14.358 ± 0.001 Å
• α: 117.44 ± 0.02°
• β: 94.18 ± 0.03°
• γ: 95.2 ± 0.03°
• Cell volume: 1567.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0521
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No