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Information card for entry 7119329
Preview
| Coordinates | 7119329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 Br F N O |
|---|---|
| Calculated formula | C17 H13 Br F N O |
| SMILES | Br/C(=C(/c1ccccc1)N/C(=C\F)c1ccccc1)C=O |
| Title of publication | Gold(i)-catalyzed 6-endo-dig azide-yne cyclization: efficient access to 2H-1,3-oxazines. |
| Authors of publication | Lonca, Geoffroy Hervé; Tejo, Ciputra; Chan, Hui Ling; Chiba, Shunsuke; Gagosz, Fabien |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2017 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 736 - 739 |
| a | 11.855 ± 0.003 Å |
| b | 16.44 ± 0.005 Å |
| c | 15.069 ± 0.004 Å |
| α | 90° |
| β | 91.469 ± 0.007° |
| γ | 90° |
| Cell volume | 2935.9 ± 1.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1304 |
| Residual factor for significantly intense reflections | 0.0787 |
| Weighted residual factors for significantly intense reflections | 0.1877 |
| Weighted residual factors for all reflections included in the refinement | 0.215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119329.cif |
| 189924 | 2017-01-06 | cif/ Adding structures of 7119327, 7119328, 7119329, 7119330 via cif-deposit CGI script. |
7119329.cif |
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Users of the data should acknowledge the original authors of the
structural data.