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Information card for entry 1554865
Preview
| Coordinates | 1554865.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H22 N2 O9 S |
|---|---|
| Calculated formula | C24 H22 N2 O9 S |
| SMILES | S1(=O)(=O)Oc2ccccc2C(=N1)[C@H]1[C@H](CC([C@@H]1c1cc(N(=O)=O)ccc1)(C(=O)OC)C(=O)OC)C=C |
| Title of publication | Palladium-catalyzed diastereo- and enantioselective formal [3 + 2] cycloaddition of vinyl cyclopropanes with cyclic 1-azadienes |
| Authors of publication | Zhou, Qing; Chen, Bo; Huang, Xiao-Bing; Zeng, Ya-Li; Chu, Wen-Dao; He, Long; Liu, Quan-Zhong |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1891 |
| a | 12.2161 ± 0.0005 Å |
| b | 12.5468 ± 0.0005 Å |
| c | 16.7879 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2573.13 ± 0.18 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 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 | 0.072 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.1531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554865.cif |
| 238162 | 2019-11-24 | cif/ Adding structures of 1554865, 1554866 via cif-deposit CGI script. |
1554865.cif |
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Users of the data should acknowledge the original authors of the
structural data.