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Information card for entry 1540615
Preview
| Coordinates | 1540615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H10 N2 O7 |
|---|---|
| Calculated formula | C13 H10 N2 O7 |
| SMILES | O(C(=O)c1c(O)cc2c(N(=O)=O)cc(N(=O)=O)cc2c1)CC |
| Title of publication | Hauser-Heck: Efficient Synthesis of γ-Aryl-β-ketoesters en Route to Substituted Naphthalenes. |
| Authors of publication | Wagner, Frederic; Harms, Klaus; Koert, Ulrich |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 5670 - 5673 |
| a | 6.4851 ± 0.0006 Å |
| b | 8.2205 ± 0.0008 Å |
| c | 12.0587 ± 0.001 Å |
| α | 92.463 ± 0.003° |
| β | 91.458 ± 0.003° |
| γ | 99.303 ± 0.003° |
| Cell volume | 633.47 ± 0.1 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170764 (current) | 2015-12-06 | cif/ Adding structures of 1540614, 1540615, 1540616 via cif-deposit CGI script. |
1540615.cif |
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Users of the data should acknowledge the original authors of the
structural data.