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Information card for entry 2021480
Preview
| Coordinates | 2021480.cif |
|---|---|
| Structure factors | 2021480.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2b |
|---|---|
| Chemical name | Dimethyl [1-hydroxy-1-(4-nitrophenyl)ethyl]phosphonate |
| Formula | C10 H14 N O6 P |
| Calculated formula | C10 H14 N O6 P |
| SMILES | P(=O)(OC)(C(O)(c1ccc(N(=O)=O)cc1)C)OC |
| 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 | 8.18 ± 0.0004 Å |
| b | 8.4006 ± 0.0006 Å |
| c | 9.9661 ± 0.0004 Å |
| α | 102.173 ± 0.005° |
| β | 94.897 ± 0.004° |
| γ | 107.504 ± 0.005° |
| Cell volume | 630.26 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2021480.cif 2021480.hkl |
| 213617 | 2019-02-13 | cif/ hkl/ Adding structures of 2021477, 2021478, 2021479, 2021480, 2021481, 2021482, 2021483 via cif-deposit CGI script. |
2021480.cif 2021480.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.