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Information card for entry 1562380
Preview
| Coordinates | 1562380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Trans-3-Bromo-3-butyl-2-(4-chlorophenyl)-1-tosyl-2,3-dihydrobenzofuro [3,2-b]pyridin-4(1H)-one |
|---|---|
| Formula | C28 H25 Br Cl N O4 S |
| Calculated formula | C28 H25 Br Cl N O4 S |
| SMILES | Br[C@@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@H]1c1ccc(Cl)cc1)CCCC.Br[C@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccc(Cl)cc1)CCCC |
| Title of publication | An Unusual Formal Migrative Cycloaddition of Aurone-derived Azadienes: Synthesis of Benzofuran-fused Nitrogen Heterocycles |
| Authors of publication | Feng, Qiang; Wu, An; Zhang, Xinhao; Song, Lijuan; Sun, Jianwei |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 10.7962 ± 0.0005 Å |
| b | 10.9702 ± 0.0004 Å |
| c | 11.8384 ± 0.0005 Å |
| α | 78.442 ± 0.004° |
| β | 65.815 ± 0.004° |
| γ | 79.502 ± 0.004° |
| Cell volume | 1245.21 ± 0.1 Å3 |
| Cell temperature | 99.97 ± 0.16 K |
| Ambient diffraction temperature | 99.97 ± 0.16 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0242 |
| Residual factor for significantly intense reflections | 0.0229 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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 |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562380.cif |
| 264978 | 2021-05-06 | cif/ Adding structures of 1562378, 1562379, 1562380 via cif-deposit CGI script. |
1562380.cif |
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Users of the data should acknowledge the original authors of the
structural data.