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Information card for entry 2021481
Preview
| Coordinates | 2021481.cif |
|---|---|
| Structure factors | 2021481.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethyl (1-hydroxy-1-phenylethyl)phosphonate |
|---|---|
| Formula | C10 H15 O4 P |
| Calculated formula | C10 H15 O4 P |
| SMILES | P(=O)(OC)(OC)C(O)(c1ccccc1)C |
| Title of publication | The typical crystal structures of a few representative α-aryl-α-hydroxyphosphonates |
| Authors of publication | Rádai, Zita; Kiss, Nóra Zsuzsa; Czugler, Mátyás; Karaghiosoff, Konstantin; Keglevich, György |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 8.478 ± 0.0003 Å |
| b | 17.237 ± 0.0006 Å |
| c | 8.1357 ± 0.0003 Å |
| α | 90° |
| β | 106.484 ± 0.004° |
| γ | 90° |
| Cell volume | 1140.05 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0359 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0891 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021481.cif 2021481.hkl |
| 213617 | 2019-02-13 | cif/ hkl/ Adding structures of 2021477, 2021478, 2021479, 2021480, 2021481, 2021482, 2021483 via cif-deposit CGI script. |
2021481.cif 2021481.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.