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Information card for entry 7117761
Preview
| Coordinates | 7117761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 N O3 |
|---|---|
| Calculated formula | C25 H19 N O3 |
| SMILES | O1C(=Nc2ccccc2\C1=C(c1ccccc1)/C=C/C(=O)OC)c1ccccc1 |
| Title of publication | Palladium-catalyzed highly regioselective 6-exo-dig cyclization and alkenylation of ortho-ethynylanilides: the synthesis of polyene-substituted benzo[d][1,3]oxazines |
| Authors of publication | Zhong-Jian Cai; Chao Yang; Shun-Yi Wang; Shun-Jun Ji |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14267 |
| a | 4.11501 ± 0.00015 Å |
| b | 10.0552 ± 0.0003 Å |
| c | 45.8911 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1898.85 ± 0.11 Å3 |
| Cell temperature | 223.01 ± 0.1 K |
| Ambient diffraction temperature | 223.01 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7117761.cif |
| 153941 | 2015-09-04 | cif/ Adding structures of 7117761 via cif-deposit CGI script. |
7117761.cif |
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Users of the data should acknowledge the original authors of the
structural data.