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Information card for entry 4128752
Preview
| Coordinates | 4128752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11.5 H15.5 Cl1.5 O4.5 |
|---|---|
| Calculated formula | C11.5 H15.5 Cl1.5 O4.5 |
| SMILES | ClC(Cl)Cl.O1[C@@]2(C)C(=CC(=O)C([C@H]2CC1=O)(C)C)O.O |
| 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 | 9.1874 ± 0.0002 Å |
| b | 13.9904 ± 0.0002 Å |
| c | 20.1638 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2591.76 ± 0.08 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0827 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
4128752.cif |
| 221822 | 2019-11-03 | cif/ Adding structures of 4128752 via cif-deposit CGI script. |
4128752.cif |
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Users of the data should acknowledge the original authors of the
structural data.