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Information card for entry 4128753
Preview
| Coordinates | 4128753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 N O6 |
|---|---|
| Calculated formula | C26 H27 N O6 |
| SMILES | O[C@@H]1C([C@H]2[C@](OC(=O)C2)(c2nc3c(cc12)C1=CC(=O)O[C@H]([C@@]1(CC3)C)c1ccoc1)C)(C)C |
| Title of publication | Total Synthesis of (+)-Granatumine A and Related Bislactone Limonoid Alkaloids via a Pyran to Pyridine Interconversion. |
| Authors of publication | Schuppe, Alexander W.; Zhao, Yizhou; Liu, Yannan; Newhouse, Timothy R. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 23 |
| Pages of publication | 9191 - 9196 |
| a | 9.3675 ± 0.0004 Å |
| b | 9.8446 ± 0.0004 Å |
| c | 12.9472 ± 0.0006 Å |
| α | 89.972 ± 0.003° |
| β | 69.566 ± 0.004° |
| γ | 79.485 ± 0.004° |
| Cell volume | 1097.47 ± 0.09 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0701 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128753.cif |
| 221823 | 2019-11-03 | cif/ Adding structures of 4128753 via cif-deposit CGI script. |
4128753.cif |
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Users of the data should acknowledge the original authors of the
structural data.