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Information card for entry 2021472
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| Coordinates | 2021472.cif |
|---|---|
| Structure factors | 2021472.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diphenyl [(<i>S</i>)-(‒)-α-methylbenzylamido]phosphate |
|---|---|
| Formula | C20 H20 N O3 P |
| Calculated formula | C20 H20 N O3 P |
| SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)N[C@@H](C)c1ccccc1 |
| Title of publication | Two single-enantiomer amidophosphoesters: a database study on the chirality of (O)~2~P(O)(N)-based structures |
| Authors of publication | Sabbaghi, Fahimeh; Pourayoubi, Mehrdad; Nečas, Marek; Damodaran, Krishnan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 77 - 84 |
| a | 11.3482 ± 0.0003 Å |
| b | 7.3589 ± 0.0001 Å |
| c | 11.8714 ± 0.0003 Å |
| α | 90° |
| β | 113.686 ± 0.003° |
| γ | 90° |
| Cell volume | 907.87 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213452 (current) | 2019-02-03 | cif/ hkl/ Adding structures of 2021471, 2021472 via cif-deposit CGI script. |
2021472.cif 2021472.hkl |
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Users of the data should acknowledge the original authors of the
structural data.