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Information card for entry 2235784
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| Coordinates | 2235784.cif |
|---|---|
| Structure factors | 2235784.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | iodiconazole |
|---|---|
| Chemical name | (2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]- 3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol |
| Formula | C19 H19 F2 I N4 O |
| Calculated formula | C19 H19 F2 I N4 O |
| SMILES | Ic1ccc(cc1)CN(C)CC(O)(c1ccc(F)cc1F)Cn1ncnc1 |
| Title of publication | (2<i>RS</i>)-2-(2,4-Difluorophenyl)-1-[(4-iodobenzyl)(methyl)amino]-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-ol |
| Authors of publication | Xiong, Hui-Ping; Gao, Shou-Hong; Li, Chun-Tong; Wu, Zhi-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2447 - o2448 |
| a | 34.398 ± 0.014 Å |
| b | 5.812 ± 0.002 Å |
| c | 21.619 ± 0.009 Å |
| α | 90° |
| β | 114.895 ± 0.005° |
| γ | 90° |
| Cell volume | 3920 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Cell measurement pressure | 1 kPa |
| Number of distinct elements | 6 |
| 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235784.cif 2235784.hkl |
| 201979 | 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. |
2235784.cif 2235784.hkl |
| 181279 | 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 2/23/57. |
2235784.cif 2235784.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. |
2235784.cif 2235784.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235784.cif 2235784.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. | 2235784.cif 2235784.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235784.cif 2235784.hkl |
| 65804 | 2012-09-06 | cif/ Adding structures of 2235784 via cif-deposit CGI script. |
2235784.cif |
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Users of the data should acknowledge the original authors of the
structural data.