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Information card for entry 4128462
Preview
| Coordinates | 4128462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H47 Cl3 O5 |
|---|---|
| Calculated formula | C33 H47 Cl3 O5 |
| SMILES | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1(C)C)CC[C@]1(C)C2=CC(=O)[C@]2(C)[C@@]31CC[C@]1(C(=O)O3)[C@H]2CC(C)(C)CC1.C(Cl)(Cl)Cl |
| Title of publication | Development of a Terpene Feedstock-Based Oxidative Synthetic Approach to the Illicium Sesquiterpenes. |
| Authors of publication | Hung, Kevin; Condakes, Matthew L.; Novaes, Luiz F. T.; Harwood, Stephen J.; Morikawa, Takahiro; Yang, Zhi; Maimone, Thomas J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 7 |
| Pages of publication | 3083 - 3099 |
| a | 6.83561 ± 0.00004 Å |
| b | 15.11333 ± 0.00009 Å |
| c | 30.94568 ± 0.00018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3196.96 ± 0.03 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| 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. |
4128462.cif |
| 221566 | 2019-11-03 | cif/ Adding structures of 4128462 via cif-deposit CGI script. |
4128462.cif |
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Users of the data should acknowledge the original authors of the
structural data.