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Information card for entry 7118057
Preview
| Coordinates | 7118057.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H18 O5 |
|---|---|
| Calculated formula | C10 H18 O5 |
| SMILES | C([C@H]1[C@@H](C[C@@H]([C@H]2COC(C)(C)O2)O1)O)O |
| Title of publication | Synthesis and discovery of phytofurans: metabolites of α-linolenic acid peroxidation. |
| Authors of publication | Cuyamendous, C.; Leung, K. S.; Durand, T.; Lee, J. C.-Y.; Oger, C.; Galano, J.-M. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 86 |
| Pages of publication | 15696 - 15699 |
| a | 8.897 ± 0.0013 Å |
| b | 6.768 ± 0.0015 Å |
| c | 18.304 ± 0.002 Å |
| α | 90° |
| β | 90.365 ± 0.006° |
| γ | 90° |
| Cell volume | 1102.2 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for all reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0434 |
| Diffraction radiation wavelength | 0.72932 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118057.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7118057.cif |
| 170158 | 2015-11-07 | cif/ Adding structures of 7118057 via cif-deposit CGI script. |
7118057.cif |
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Users of the data should acknowledge the original authors of the
structural data.