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Information card for entry 1548987
Preview
| Coordinates | 1548987.cif |
|---|---|
| Structure factors | 1548987.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Bromo-1,4-bis(prop-2-ynyl)pyrido[2,3-<i>b</i>]pyrazine-2,3(1<i>H</i>,4<i>H</i>)-dione |
|---|---|
| Formula | C13 H8 Br N3 O2 |
| Calculated formula | C13 H8 Br N3 O2 |
| SMILES | Brc1cc2N(C(=O)C(=O)N(c2nc1)CC#C)CC#C |
| Title of publication | 7-Bromo-1,4-bis(prop-2-ynyl)pyrido[2,3-<i>b</i>]pyrazine-2,3(1<i>H</i>,4<i>H</i>)-dione |
| Authors of publication | Sikine, Meriem; Kandri Rodi, Youssef; Ouzidan, Younes; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | x180266 |
| a | 10.1922 ± 0.0005 Å |
| b | 17.347 ± 0.001 Å |
| c | 7.0216 ± 0.0004 Å |
| α | 90° |
| β | 92.382 ± 0.005° |
| γ | 90° |
| Cell volume | 1240.37 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.1009 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206613 (current) | 2018-02-23 | cif/ hkl/ Adding structures of 1548987 via cif-deposit CGI script. |
1548987.cif 1548987.hkl |
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Users of the data should acknowledge the original authors of the
structural data.