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Information card for entry 2021482
Preview
| Coordinates | 2021482.cif |
|---|---|
| Structure factors | 2021482.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1b |
|---|---|
| Chemical name | Dimethyl [1-(3,4-dimethoxyphenyl)-1-hydroxyethyl]phosphonate |
| Formula | C11 H17 O6 P |
| Calculated formula | C11 H17 O6 P |
| SMILES | P(=O)(OC)(OC)C(c1ccc(OC)c(OC)c1)O |
| 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 | 39.464 ± 0.003 Å |
| b | 8.5132 ± 0.0004 Å |
| c | 8.0044 ± 0.0003 Å |
| α | 90° |
| β | 100.62 ± 0.005° |
| γ | 90° |
| Cell volume | 2643.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1078 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
2021482.cif 2021482.hkl |
| 213617 | 2019-02-13 | cif/ hkl/ Adding structures of 2021477, 2021478, 2021479, 2021480, 2021481, 2021482, 2021483 via cif-deposit CGI script. |
2021482.cif 2021482.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.