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Information card for entry 7118656
Preview
| Coordinates | 7118656.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3a-methylacrylate |
|---|---|
| Formula | C16 H17 N O7 S |
| Calculated formula | C16 H17 N O7 S |
| SMILES | S1(=O)(=O)OC[C@@H]2N1[C@H](c1cccc(c21)/C=C/C(=O)OC)CC(=O)OC |
| Title of publication | Stereoselective synthesis of 1,3-disubstituted isoindolines via Rh(iii)-catalyzed tandem oxidative olefination-cyclization of 4-aryl cyclic sulfamidates. |
| Authors of publication | Son, Se-Mi; Seo, Yeon Ji; Lee, Hyeon-Kyu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 23 |
| Pages of publication | 4286 - 4289 |
| a | 6.1638 ± 0.0003 Å |
| b | 14.6526 ± 0.0007 Å |
| c | 9.1812 ± 0.0004 Å |
| α | 90° |
| β | 102.564 ± 0.003° |
| γ | 90° |
| Cell volume | 809.35 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118656.cif |
| 181572 | 2016-04-05 | cif/ Updating files of 7118653, 7118654, 7118655, 7118656 Original log message: Adding full bibliography for 7118653--7118656.cif. |
7118656.cif |
| 175190 | 2016-01-28 | cif/ Adding structures of 7118653, 7118654, 7118655, 7118656 via cif-deposit CGI script. |
7118656.cif |
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Users of the data should acknowledge the original authors of the
structural data.