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Information card for entry 2242874
Preview
| Coordinates | 2242874.cif |
|---|---|
| Structure factors | 2242874.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-{2-[(2-Oxo-2<i>H</i>-chromen-4-yl)oxy]acetyl}piperazin-1-yl)acetamide |
|---|---|
| Formula | C17 H19 N3 O5 |
| Calculated formula | C17 H19 N3 O5 |
| SMILES | c12ccccc1c(cc(=O)o2)OCC(=O)N1CCN(CC1)CC(=O)N |
| Title of publication | The crystal structures of two new coumarin derivatives: 2-(4-{2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetyl}piperazin-1-yl)acetamide and <i>N</i>-(2,4-dimethoxybenzyl)-2-[(2-oxo-2<i>H</i>-chromen-4-yl)oxy]acetamide |
| Authors of publication | Syed Abuthahir, S.; NizamMohideen, M.; Viswanathan, V.; Govindhan, M.; Subramanian, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 482 - 488 |
| a | 8.526 ± 0.0003 Å |
| b | 8.8415 ± 0.0003 Å |
| c | 11.9462 ± 0.0004 Å |
| α | 88.66 ± 0.002° |
| β | 69.568 ± 0.002° |
| γ | 70.724 ± 0.002° |
| Cell volume | 792.27 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214376 (current) | 2019-03-27 | cif/ hkl/ Adding structures of 2242874, 2242875 via cif-deposit CGI script. |
2242874.cif 2242874.hkl |
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Users of the data should acknowledge the original authors of the
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