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Information card for entry 2236488
Preview
| Coordinates | 2236488.cif |
|---|---|
| Structure factors | 2236488.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4,4'-[<i>rel</i>-(2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-3,4- Dimethyltetrahydrofuran-2,5-diyl]diphenol |
|---|---|
| Formula | C18 H20 O3 |
| Calculated formula | C18 H20 O3 |
| SMILES | O1[C@H]([C@@H]([C@H]([C@@H]1c1ccc(O)cc1)C)C)c1ccc(O)cc1 |
| Title of publication | 4,4'-[(2<i>R</i>*,3<i>R</i>*,4<i>R</i>*,5<i>R</i>*)-3,4-Dimethyltetrahydrofuran-2,5-diyl]diphenol |
| Authors of publication | Favela-Hernández, Juan Manuel de Jesús; Camacho-Corona, María del Rayo; Bernès, Sylvain; Flores-Alamo, Marcos |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3019 - o3020 |
| a | 6.4225 ± 0.0004 Å |
| b | 12.4973 ± 0.0007 Å |
| c | 9.8176 ± 0.0007 Å |
| α | 90° |
| β | 101.243 ± 0.006° |
| γ | 90° |
| Cell volume | 772.88 ± 0.09 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0752 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2236488.cif 2236488.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. |
2236488.cif 2236488.hkl |
| 181286 | 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 2/23/64. |
2236488.cif 2236488.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. |
2236488.cif 2236488.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236488.cif 2236488.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. | 2236488.cif 2236488.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236488.cif 2236488.hkl |
| 70064 | 2012-12-21 | cif/ Adding structures of 2236488 via cif-deposit CGI script. |
2236488.cif |
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Users of the data should acknowledge the original authors of the
structural data.