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Information card for entry 7128180
Preview
| Coordinates | 7128180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H28 Br N O7 |
|---|---|
| Calculated formula | C29 H28 Br N O7 |
| SMILES | Brc1ccc2N(C(=O)[C@@]3(c2c1)C(=C=C)CC([C@@H]3C(=O)OC)(C(=O)OCC)C(=O)OCC)Cc1ccccc1.Brc1ccc2N(C(=O)[C@]3(c2c1)C(=C=C)CC([C@H]3C(=O)OC)(C(=O)OCC)C(=O)OCC)Cc1ccccc1 |
| Title of publication | Palladium catalyzed divergent cycloadditions of vinylidenecyclopropane-diesters with methyleneindolinones enabled by zwitterionic π-propargyl palladium species. |
| Authors of publication | Niu, Ben; Wei, Yin; Shi, Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 39 |
| Pages of publication | 4783 - 4786 |
| a | 13.1045 ± 0.0003 Å |
| b | 14.6076 ± 0.0004 Å |
| c | 14.491 ± 0.0004 Å |
| α | 90° |
| β | 103.333 ± 0.001° |
| γ | 90° |
| Cell volume | 2699.18 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128180.cif |
| 265875 | 2021-06-05 | cif/ Updating files of 7128180, 7128181 Original log message: Adding full bibliography for 7128180--7128181.cif. |
7128180.cif |
| 264259 | 2021-04-17 | cif/ Adding structures of 7128180, 7128181 via cif-deposit CGI script. |
7128180.cif |
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