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Information card for entry 1555711
Preview
| Coordinates | 1555711.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H7 Br N2 O4 |
|---|---|
| Calculated formula | C14 H7 Br N2 O4 |
| SMILES | Brc1c(c2oc(=O)c3c(n2)cccc3)cc(N(=O)=O)cc1 |
| Title of publication | Selective Oxidative Decarbonylative Cleavage of Unstrained C(sp(3))-C(sp(2)) Bond: Synthesis of Substituted Benzoxazinones. |
| Authors of publication | Verma, Ajay; Kumar, Sangit |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 17 |
| Pages of publication | 4388 - 4391 |
| a | 3.8804 ± 0.0007 Å |
| b | 7.5188 ± 0.0014 Å |
| c | 43.727 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1275.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.098 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.0712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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 |
|---|---|---|---|
| 239042 (current) | 2019-11-24 | cif/ Adding structures of 1555711 via cif-deposit CGI script. |
1555711.cif |
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Users of the data should acknowledge the original authors of the
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