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Information card for entry 4131943
Preview
| Coordinates | 4131943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 N2 O4 |
|---|---|
| Calculated formula | C20 H20 N2 O4 |
| SMILES | n1(c2ccccc2c2CCN3C(=O)CC[C@@]3(C=Cc12)CC=O)C(=O)OC |
| 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 | 9.64769 ± 0.00005 Å |
| b | 11.43518 ± 0.00007 Å |
| c | 15.03401 ± 0.00009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1658.6 ± 0.017 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
4131943.cif |
| 242013 | 2019-11-25 | cif/ Adding structures of 4131943 via cif-deposit CGI script. |
4131943.cif |
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Users of the data should acknowledge the original authors of the
structural data.