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Information card for entry 2231626
Preview
| Coordinates | 2231626.cif |
|---|---|
| Structure factors | 2231626.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro- 1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol |
|---|---|
| Chemical name | 2-({3-[(2-hydroxy-5-iodophenyl)methyl]-octahydro-1<i>H</i>- 1,3-benzodiazol-1-yl}methyl)-4-iodophenol |
| Formula | C21 H24 I2 N2 O2 |
| Calculated formula | C21 H24 I2 N2 O2 |
| SMILES | Ic1ccc(O)c(CN2CN([C@H]3[C@H]2CCCC3)Cc2c(O)ccc(I)c2)c1 |
| Title of publication | 4,4'-Diiodo-2,2'-[(3a<i>R</i>,7a<i>R</i>)-2,3,3a,4,5,6,7,7a-octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]diphenol |
| Authors of publication | Rivera, Augusto; Quiroga, Diego; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2256 |
| a | 24.5822 ± 0.0012 Å |
| b | 6.1121 ± 0.0003 Å |
| c | 16.5557 ± 0.001 Å |
| α | 90° |
| β | 121.119 ± 0.006° |
| γ | 90° |
| Cell volume | 2129.5 ± 0.2 Å3 |
| Cell temperature | 120.2 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2231626.cif 2231626.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. |
2231626.cif 2231626.hkl |
| 181238 | 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 2/23/16. |
2231626.cif 2231626.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. |
2231626.cif 2231626.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231626.cif 2231626.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. | 2231626.cif 2231626.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231626.cif 2231626.hkl |
| 27756 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231626 via cif-deposit CGI script. |
2231626.cif |
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Users of the data should acknowledge the original authors of the
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