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Information card for entry 7229081
Preview
| Coordinates | 7229081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229081.cif |
| 200275 | 2017-09-07 | cif/ Adding structures of 7229079, 7229080, 7229081, 7229082 via cif-deposit CGI script. |
7229081.cif |
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Users of the data should acknowledge the original authors of the
structural data.