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Information card for entry 4128754
Preview
| Coordinates | 4128754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 O3 |
|---|---|
| Calculated formula | C15 H16 O3 |
| SMILES | O1[C@H]([C@@]2(CCC=C(C2=CC1=O)C)C)c1cocc1 |
| 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 | 6.0064 ± 0.0001 Å |
| b | 12.4392 ± 0.0002 Å |
| c | 16.1835 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1209.15 ± 0.04 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0241 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0634 |
| Weighted residual factors for all reflections included in the refinement | 0.0634 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
4128754.cif |
| 221824 | 2019-11-03 | cif/ Adding structures of 4128754 via cif-deposit CGI script. |
4128754.cif |
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Users of the data should acknowledge the original authors of the
structural data.