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Information card for entry 4131956
Preview
| Coordinates | 4131956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H27 Cl3 N2 O6 |
|---|---|
| Calculated formula | C23 H27 Cl3 N2 O6 |
| SMILES | N1(c2ccccc2[C@]2(O)CCN3C(=O)CC[C@]43CC[C@@]12[C@H](C4)C(=O)OC)C(=O)OC.C(Cl)(Cl)Cl.N1(c2ccccc2[C@@]2(O)CCN3C(=O)CC[C@@]43CC[C@]12[C@@H](C4)C(=O)OC)C(=O)OC.C(Cl)(Cl)Cl |
| Title of publication | Unified Total Synthesis of Pyrroloazocine Indole Alkaloids Sheds Light on Their Biosynthetic Relationship. |
| Authors of publication | Miloserdov, Fedor M.; Kirillova, Mariia S.; Muratore, Michael E.; Echavarren, Antonio M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 16 |
| Pages of publication | 5393 - 5400 |
| a | 11.221 ± 0.0008 Å |
| b | 7.2383 ± 0.0005 Å |
| c | 29.137 ± 0.003 Å |
| α | 90° |
| β | 96.855 ± 0.007° |
| γ | 90° |
| Cell volume | 2349.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0984 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1451 |
| Weighted residual factors for all reflections included in the refinement | 0.1645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131956.cif |
| 242026 | 2019-11-25 | cif/ Adding structures of 4131956 via cif-deposit CGI script. |
4131956.cif |
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Users of the data should acknowledge the original authors of the
structural data.