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Information card for entry 2022345
Preview
| Coordinates | 2022345.cif |
|---|---|
| Structure factors | 2022345.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diphenyl [(<i>S</i>)-(-)-α-4-dimethylbenzylamido]phosphate |
|---|---|
| Formula | C21 H22 N O3 P |
| Calculated formula | C21 H22 N O3 P |
| SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)N[C@H](C)c1ccc(cc1)C |
| Title of publication | Structural differences/similarities of diastereotopic groups in three new chiral phosphoramides |
| Authors of publication | Lal Zakaria, Negin; Pourayoubi, Mehrdad; Eghbali Toularoud, Mahsa; Dušek, Michal; Skorepova, Eliska |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| Pages of publication | 186 - 196 |
| a | 11.6763 ± 0.0001 Å |
| b | 7.2768 ± 0.0001 Å |
| c | 22.3075 ± 0.0001 Å |
| α | 90° |
| β | 96.6429 ± 0.0006° |
| γ | 90° |
| Cell volume | 1882.66 ± 0.03 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.037 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for all reflections | 0.0944 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9862 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263428 (current) | 2021-03-30 | cif/ hkl/ Adding structures of 2022345, 2022346, 2022347 via cif-deposit CGI script. |
2022345.cif 2022345.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.