Information card for entry 7229081

Structure parameters

• Chemical name: DFX-2INA
• Formula: C33 H27 N7 O6
• Calculated formula: C33 H27 N7 O6
• SMILES: Oc1c(c2nc(nn2c2ccc(cc2)C(=O)O)c2c(O)cccc2)cccc1.O=C(N)c1ccncc1.O=C(N)c1ccncc1
• 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: 21.5782 ± 0.0006 Å
• b: 8.4837 ± 0.0002 Å
• c: 37.8874 ± 0.0012 Å
• α: 90°
• β: 101.377 ± 0.003°
• γ: 90°
• Cell volume: 6799.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No