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Information card for entry 1572817
Preview
| Coordinates | 1572817.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,4-Dimethylpiperazine-2,3-dione |
|---|---|
| Formula | C6 H10 N2 O2 |
| Calculated formula | C6 H10 N2 O2 |
| SMILES | O=C1N(CCN(C1=O)C)C |
| Title of publication | 1,4-Dimethylpiperazine-2,3-dione |
| Authors of publication | Khamrang, Themmila; Ponraj, C.; Hemamalini, Madhukar; Antony, G. Jerald Maria; Saravanan, Dhandayutham |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 10 |
| a | 7.3781 ± 0.0006 Å |
| b | 8.005 ± 0.0006 Å |
| c | 12.1306 ± 0.0008 Å |
| α | 90° |
| β | 99.767 ± 0.007° |
| γ | 90° |
| Cell volume | 706.07 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1646 |
| Weighted residual factors for all reflections included in the refinement | 0.1814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295379 (current) | 2024-10-09 | cif/ Adding structures of 1572817 via cif-deposit CGI script. |
1572817.cif |
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