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Information card for entry 7154994
Preview
| Coordinates | 7154994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3aS*,5R*,5aR*,8R*,8aR*,8bR*)-5,5a-dihydroxy-2,5-diphenyl-3a,4,5,5a,6,7,8a,8b-octahydro-8-(2',2',2'-trichloromethylcarbonylamino)cyclopent[e]isoindole-1,3(2H,3aH)-dione |
|---|---|
| Formula | C26 H27 Cl3 N2 O6 |
| Calculated formula | C26 H27 Cl3 N2 O6 |
| SMILES | ClC(Cl)(Cl)C(=O)N[C@@H]1CC[C@]2(O)[C@@](O)(C[C@@H]3C(=O)N(C(=O)[C@@H]3[C@H]12)c1ccccc1)c1ccccc1.OC.ClC(Cl)(Cl)C(=O)N[C@H]1CC[C@@]2(O)[C@](O)(C[C@H]3C(=O)N(C(=O)[C@H]3[C@@H]12)c1ccccc1)c1ccccc1.OC |
| Title of publication | A one-pot, three-step process for the diastereoselective synthesis of aminobicyclo[4.3.0]nonanes using consecutive palladium(ii)- and ruthenium(ii)-catalysis. |
| Authors of publication | Mostafa, Mohamed A. B.; Grafton, Mark W.; Wilson, Claire; Sutherland, Andrew |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3284 - 3297 |
| a | 11.7084 ± 0.0004 Å |
| b | 14.1127 ± 0.0006 Å |
| c | 15.5928 ± 0.0006 Å |
| α | 90.096 ± 0.003° |
| β | 95.408 ± 0.003° |
| γ | 91.971 ± 0.003° |
| Cell volume | 2563.49 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154994.cif |
| 204136 | 2017-12-10 | cif/7/ Updating space group information in entries 7105786, 7106158, 7116079, 7118002, 7118629, 7118630, 7118631, 7119705, 7154994, 7155997, 7155653. |
7154994.cif |
| 181788 | 2016-04-05 | cif/ Updating files of 7154994 Original log message: Adding full bibliography for 7154994.cif. |
7154994.cif |
| 176996 | 2016-02-26 | cif/ Adding structures of 7154994 via cif-deposit CGI script. |
7154994.cif |
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