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Information card for entry 2108678
Preview
| Coordinates | 2108678.cif |
|---|---|
| Structure factors | 2108678.hkl |
| Original paper (by DOI) | HTML |
| Formula | C23 H28 F N3 O10 |
|---|---|
| Calculated formula | C23 H28 F N3 O10 |
| SMILES | Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1.OC(=O)c1cc(O)c(O)c(O)c1.O |
| Title of publication | Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties |
| Authors of publication | Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 16.78184 ± 0.00017 Å |
| b | 15.47624 ± 0.0002 Å |
| c | 19.5982 ± 0.00018 Å |
| α | 90° |
| β | 105.758 ± 0.001° |
| γ | 90° |
| Cell volume | 4898.74 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256764 (current) | 2020-09-25 | cif/ hkl/ Adding structures of 2108674, 2108675, 2108676, 2108677, 2108678 via cif-deposit CGI script. |
2108678.cif 2108678.hkl |
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Users of the data should acknowledge the original authors of the
structural data.