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Information card for entry 7108902
Preview
| Coordinates | 7108902.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H31 N2 O8 P |
|---|---|
| Calculated formula | C16 H31 N2 O8 P |
| SMILES | P(=O)(O)(O)[O-].[NH3+][C@@H]1[C@@H](NC(=O)C)[C@H](OC(CC)CC)C=C(C1)C(=O)OCC |
| Title of publication | The elusive crystal structure of the neuraminidase inhibitor Tamiflu (oseltamivir phosphate): molecular details of action |
| Authors of publication | Pance Naumov; Nobuhiro Yasuda; Wael M. Rabeh; Joel Bernstein |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2013 |
| Journal volume | 49 |
| Journal issue | 19 |
| Pages of publication | 1948 - 1950 |
| a | 23.784 ± 0.0006 Å |
| b | 24.4109 ± 0.0006 Å |
| c | 7.39788 ± 0.00015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4295.13 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.83073 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.