Information card for entry 7229079

Structure parameters

• Chemical name: DFX-H2O
• Formula: C21 H17 N3 O5
• Calculated formula: C21 H17 N3 O5
• SMILES: c1(c2c(cccc2)O)nc(c2c(cccc2)O)nn1c1ccc(cc1)C(=O)O.O
• Title of publication: Investigation of the solid forms of deferasirox: solvate, co-crystal, and amorphous form
• Authors of publication: Du, Qiaohong; Xiong, Xinnuo; Suo, Zili; Tang, Peixiao; He, Jiawei; Zeng, Xia; Hou, Quan; Li, Hui
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 68
• Pages of publication: 43151
• a: 8.9201 ± 0.0002 Å
• b: 29.7303 ± 0.0008 Å
• c: 7.2074 ± 0.00019 Å
• α: 90°
• β: 97.79 ± 0.003°
• γ: 90°
• Cell volume: 1893.74 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0546
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No