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Information card for entry 1549859
Preview
| Coordinates | 1549859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 N3 O3 |
|---|---|
| Calculated formula | C21 H15 N3 O3 |
| SMILES | O=N(=O)c1cc(c2nc3ccccc3n(c2=O)Cc2ccccc2)ccc1 |
| Title of publication | Copper catalyzed photoredox synthesis of α-keto esters, quinoxaline, and naphthoquinone: controlled oxidation of terminal alkynes to glyoxals. |
| Authors of publication | Das, Deb Kumar; Kumar Pampana, V. Kishore; Hwang, Kuo Chu |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 37 |
| Pages of publication | 7318 - 7326 |
| a | 10.2072 ± 0.0005 Å |
| b | 22.8173 ± 0.0011 Å |
| c | 7.0823 ± 0.0003 Å |
| α | 90° |
| β | 90.009 ± 0.001° |
| γ | 90° |
| Cell volume | 1649.47 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0691 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1678 |
| Weighted residual factors for all reflections included in the refinement | 0.1728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
| 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. |
1549859.cif |
| 228658 | 2019-11-17 | cif/ Updating files of 1549859, 1549860, 1549861 Original log message: Adding full bibliography for 1549859--1549861.cif. |
1549859.cif |
| 210225 | 2018-08-30 | cif/ Adding structures of 1549859, 1549860, 1549861 via cif-deposit CGI script. |
1549859.cif |
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Users of the data should acknowledge the original authors of the
structural data.