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Information card for entry 1546646
Preview
| Coordinates | 1546646.cif |
|---|---|
| Structure factors | 1546646.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7-Bromo-1,4-dibutyl-1,2,3,4-tetrahydropyrido[2,3-<i>b</i>]pyrazine-2,3-dione |
|---|---|
| Formula | C15 H20 Br N3 O2 |
| Calculated formula | C15 H20 Br N3 O2 |
| SMILES | Brc1cc2N(C(=O)C(=O)N(c2nc1)CCCC)CCCC |
| Title of publication | 7-Bromo-1,4-dibutyl-1,2,3,4-tetrahydropyrido[2,3-<i>b</i>]pyrazine-2,3-dione |
| Authors of publication | Hjouji, Mohammed Yassin; Mague, Joel T.; Kandri Rodi, Youssef; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | x170984 |
| a | 22.569 ± 0.006 Å |
| b | 5.1097 ± 0.0013 Å |
| c | 13.497 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1556.5 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546646.cif 1546646.hkl |
| 199240 | 2017-07-25 | cif/ hkl/ Adding structures of 1546646 via cif-deposit CGI script. |
1546646.cif 1546646.hkl |
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Users of the data should acknowledge the original authors of the
structural data.