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Information card for entry 4128467
Preview
| Coordinates | 4128467.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H24 O4 |
|---|---|
| Calculated formula | C16 H24 O4 |
| SMILES | O1[C@H]2C(=O)[C@@H]([C@]([C@H]3[C@]2(CC1=O)[C@H](C)CC3)(COC)C)C |
| 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 | 8.0619 ± 0.0008 Å |
| b | 9.8882 ± 0.001 Å |
| c | 9.804 ± 0.001 Å |
| α | 90° |
| β | 113.579 ± 0.004° |
| γ | 90° |
| Cell volume | 716.3 ± 0.13 Å3 |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.024 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections included in the refinement | 0.0633 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1151 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4128467.cif |
| 221571 | 2019-11-03 | cif/ Adding structures of 4128467 via cif-deposit CGI script. |
4128467.cif |
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Users of the data should acknowledge the original authors of the
structural data.