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Information card for entry 2233779
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| Coordinates | 2233779.cif |
|---|---|
| Structure factors | 2233779.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233779.cif 2233779.hkl |
| 181259 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/37. |
2233779.cif 2233779.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233779.cif 2233779.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233779.cif 2233779.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233779.cif 2233779.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233779.cif 2233779.hkl |
| 51028 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233779 via cif-deposit CGI script. |
2233779.cif |
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Users of the data should acknowledge the original authors of the
structural data.