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Information card for entry 2021555
Preview
| Coordinates | 2021555.cif |
|---|---|
| Structure factors | 2021555.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diphenyl (3,4-difluorophenyl)phosphoramidate |
|---|---|
| Formula | C18 H14 F2 N O3 P |
| Calculated formula | C18 H14 F2 N O3 P |
| SMILES | P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1cc(F)c(F)cc1 |
| Title of publication | Exploring concomitant/conformational dimorphism in a difluoro-substituted phosphoramidate derivative |
| Authors of publication | Hasija, Avantika; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 451 - 461 |
| a | 10.2037 ± 0.0003 Å |
| b | 9.1372 ± 0.0003 Å |
| c | 17.9981 ± 0.0005 Å |
| α | 90° |
| β | 92.26 ± 0.001° |
| γ | 90° |
| Cell volume | 1676.72 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0323 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214921 (current) | 2019-05-03 | cif/ Updating files of 2021555, 2021556 Original log message: Adding full bibliography for 2021555--2021556.cif. |
2021555.cif 2021555.hkl |
| 214339 | 2019-03-26 | cif/ hkl/ Adding structures of 2021555, 2021556 via cif-deposit CGI script. |
2021555.cif 2021555.hkl |
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Users of the data should acknowledge the original authors of the
structural data.