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Information card for entry 2243703
Preview
| Coordinates | 2243703.cif |
|---|---|
| Structure factors | 2243703.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2-Oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate |
|---|---|
| Formula | C20 H21 N3 O7 |
| Calculated formula | C20 H21 N3 O7 |
| SMILES | O(c1nc2c(cccc2)c(c1)C(=O)OCCN1C(=O)OCC1)CCN1C(=O)OCC1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate |
| Authors of publication | Bouzian, Younos; Baydere, Cemile; Dege, Necmi; Ahabchane, Noureddine Hamou; Mague, Joel T.; Abudunia, Abdulmalik; Karrouchi, Khalid; Essassi, El Mokhtar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| Pages of publication | 28 - 33 |
| a | 6.0686 ± 0.0005 Å |
| b | 19.2791 ± 0.0015 Å |
| c | 16.3795 ± 0.0013 Å |
| α | 90° |
| β | 94.185 ± 0.004° |
| γ | 90° |
| Cell volume | 1911.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0486 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259831 (current) | 2020-12-12 | cif/ hkl/ Adding structures of 2243703 via cif-deposit CGI script. |
2243703.cif 2243703.hkl |
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