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Information card for entry 1554566
Preview
| Coordinates | 1554566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H29 N O4 S |
|---|---|
| Calculated formula | C33 H29 N O4 S |
| SMILES | S(=O)(=O)(N1c2c(oc3c2cccc3)[C@@H]([C@](CC1=O)(C)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Bifunctional N-heterocyclic carbene catalyzed [3 + 4] annulation of enals with azadienes: enantioselective synthesis of benzofuroazepinones |
| Authors of publication | Chen, Kun-Quan; Gao, Zhong-Hua; Ye, Song |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 405 |
| a | 11.043 ± 0.003 Å |
| b | 14.753 ± 0.005 Å |
| c | 17.258 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2811.6 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0804 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.27 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554566.cif |
| 237350 | 2019-11-24 | cif/ Adding structures of 1554565, 1554566 via cif-deposit CGI script. |
1554566.cif |
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Users of the data should acknowledge the original authors of the
structural data.