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Information card for entry 2108674
Preview
| Coordinates | 2108674.cif |
|---|---|
| Structure factors | 2108674.hkl |
| Original paper (by DOI) | HTML |
| Formula | C23 H26 F N3 O6 |
|---|---|
| Calculated formula | C23 H26 F N3 O6 |
| SMILES | Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1.O=C(O)c1ccccc1 |
| 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 | 6.49617 ± 0.00009 Å |
| b | 7.41888 ± 0.00018 Å |
| c | 23.587 ± 0.0004 Å |
| α | 90° |
| β | 92.9418 ± 0.0013° |
| γ | 90° |
| Cell volume | 1135.26 ± 0.04 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2108674.cif 2108674.hkl |
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Users of the data should acknowledge the original authors of the
structural data.