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Information card for entry 1553206
Preview
| Coordinates | 1553206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | methyl (1S,3R,3aS,8bS)-1-(4-methoxyphenyl)-3-methyl-8b-nitro-4-tosyl-1,2,3,3a,4,8b-hexahydropyrrolo[3,4-b]indole-3-carboxylate |
|---|---|
| Formula | C27 H28 Br N3 O7 S |
| Calculated formula | C27 H28 Br N3 O7 S |
| SMILES | [Br-].S(=O)(=O)(c1ccc(C)cc1)N1c2ccccc2[C@@]2([C@H](c3ccc(cc3)OC)[NH2+][C@@]([C@H]12)(C)C(=O)OC)N(=O)=O |
| Title of publication | Enantioselective dearomative [3 + 2] cycloadditions of indoles with azomethine ylides derived from alanine imino esters |
| Authors of publication | Gerten, Anthony L.; Stanley, Levi M. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | 339 |
| a | 11.0065 ± 0.0009 Å |
| b | 8.788 ± 0.0007 Å |
| c | 14.4392 ± 0.0012 Å |
| α | 90° |
| β | 99.424 ± 0.001° |
| γ | 90° |
| Cell volume | 1377.78 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1553206.cif |
| 233697 | 2019-11-23 | cif/ Adding structures of 1553206 via cif-deposit CGI script. |
1553206.cif |
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Users of the data should acknowledge the original authors of the
structural data.