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Information card for entry 1549860
Preview
| Coordinates | 1549860.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 N O5 |
|---|---|
| Calculated formula | C9 H7 N O5 |
| SMILES | O(C)C(=O)C(=O)c1cc(N(=O)=O)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 | 7.2306 ± 0.0004 Å |
| b | 7.3257 ± 0.0004 Å |
| c | 8.8664 ± 0.0005 Å |
| α | 106.573 ± 0.003° |
| β | 100.859 ± 0.003° |
| γ | 94.501 ± 0.003° |
| Cell volume | 437.69 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
1549860.cif |
| 228658 | 2019-11-17 | cif/ Updating files of 1549859, 1549860, 1549861 Original log message: Adding full bibliography for 1549859--1549861.cif. |
1549860.cif |
| 210225 | 2018-08-30 | cif/ Adding structures of 1549859, 1549860, 1549861 via cif-deposit CGI script. |
1549860.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.