Information card for entry 2233779

Structure parameters

• Common name: Deferasirox
• Chemical name: 4-[3,5-Bis(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazol-1-yl]benzoic acid dimethylformamide monosolvate
• Formula: C24 H22 N4 O5
• Calculated formula: C24 H22 N4 O5
• SMILES: O=C(O)c1ccc(n2nc(nc2c2c(O)cccc2)c2c(O)cccc2)cc1.O=CN(C)C
• Title of publication: 4-[3,5-Bis(2-hydroxyphenyl)-1<i>H</i>-1,2,4-triazol-1-yl]benzoic acid dimethylformamide monosolvate
• Authors of publication: Fun, Hoong-Kun; Chantrapromma, Suchada; Dayananda, A. S.; Yathirajan, H. S.; Thomas, Saji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o792 - o793
• a: 8.8172 ± 0.0008 Å
• b: 32.669 ± 0.003 Å
• c: 7.69 ± 0.0007 Å
• α: 90°
• β: 94.901 ± 0.002°
• γ: 90°
• Cell volume: 2207 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes