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Information card for entry 1559259
Preview
| Coordinates | 1559259.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | erythro-3-Hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic Acid |
|---|---|
| Formula | C16 H16 O5 |
| Calculated formula | C16 H16 O5 |
| SMILES | O(c1ccc(cc1)[C@@H](O)[C@@H](Oc1ccccc1)C(=O)O)C.O(c1ccc(cc1)[C@H](O)[C@H](Oc1ccccc1)C(=O)O)C |
| Title of publication | Stereochemistry of Arylglycerol beta-Aryl Ethers. Crystal Structure of erythro-3-Hydroxy-3-(4-methoxyphenyl)-2-phenoxypropanoic Acid |
| Authors of publication | Johansson, Anders; Lundquist, Knut; Stomberg, Rolf |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1992 |
| Journal volume | 46 |
| Pages of publication | 901 - 905 |
| a | 9.785 ± 0.001 Å |
| b | 13.369 ± 0.002 Å |
| c | 5.768 ± 0.001 Å |
| α | 101.74 ± 0.01° |
| β | 92.43 ± 0.01° |
| γ | 102.77 ± 0.01° |
| Cell volume | 717.46 ± 0.19 Å3 |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.09 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559259.cif |
| 257173 | 2020-10-05 | cif/ Adding structures of 1559259 via cif-deposit CGI script. |
1559259.cif |
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Users of the data should acknowledge the original authors of the
structural data.