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Information card for entry 1542666
Preview
| Coordinates | 1542666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 Br N2 O2 |
|---|---|
| Calculated formula | C17 H13 Br N2 O2 |
| SMILES | Brc1ccc2nc(c(nc2c1)C(=O)OCC)c1ccccc1 |
| Title of publication | Synthesis of Quinoxaline Derivatives via Tandem Oxidative Azidation/Cyclization Reaction of N-Arylenamines. |
| Authors of publication | Ma, Haichao; Li, Dianjun; Yu, Wei |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 868 - 871 |
| a | 4.4677 ± 0.0002 Å |
| b | 16.8234 ± 0.0008 Å |
| c | 20.1968 ± 0.0011 Å |
| α | 90° |
| β | 92.566 ± 0.005° |
| γ | 90° |
| Cell volume | 1516.51 ± 0.13 Å3 |
| Cell temperature | 294.06 ± 0.1 K |
| Ambient diffraction temperature | 294.06 ± 0.1 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
1542666.cif |
| 177316 | 2016-03-04 | cif/ Adding structures of 1542666 via cif-deposit CGI script. |
1542666.cif |
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Users of the data should acknowledge the original authors of the
structural data.