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Information card for entry 2020717
Preview
| Coordinates | 2020717.cif |
|---|---|
| Structure factors | 2020717.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>S</i>)-1-Phenylethylammonium <i>N</i>-[(<i>S</i>)-1-phenylethyl]phenylphosphonamidate |
|---|---|
| Formula | C22 H27 N2 O2 P |
| Calculated formula | C22 H27 N2 O2 P |
| SMILES | P(=O)([O-])(N[C@@H](C)c1ccccc1)c1ccccc1.[NH3+][C@@H](C)c1ccccc1 |
| Title of publication | Extensive analysis of N—H···O hydrogen bonding in four classes of phosphorus compounds: a combined experimental and database study |
| Authors of publication | Hamzehee, Farahnaz; Pourayoubi, Mehrdad; Nečas, Marek; Choquesillo-Lazarte, Duane |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| a | 5.3629 ± 0.0001 Å |
| b | 13.726 ± 0.0003 Å |
| c | 27.8653 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2051.2 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0336 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192429 (current) | 2017-02-22 | cif/ hkl/ Adding structures of 2020715, 2020716, 2020717, 2020718 via cif-deposit CGI script. |
2020717.cif 2020717.hkl |
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Users of the data should acknowledge the original authors of the
structural data.