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Information card for entry 4128465
Preview
| Coordinates | 4128465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H24 O5 |
|---|---|
| Calculated formula | C15 H24 O5 |
| SMILES | O[C@@]12[C@@]3(C[C@@H](OC(=O)C3)[C@@](O)(C)C2(C)C)[C@@H](C[C@@H]1O)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 | 7.37217 ± 0.00006 Å |
| b | 9.20606 ± 0.00007 Å |
| c | 10.02549 ± 0.00008 Å |
| α | 90° |
| β | 93.8045 ± 0.0007° |
| γ | 90° |
| Cell volume | 678.917 ± 0.009 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0261 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation probe | x-ray |
| 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. |
4128465.cif |
| 221569 | 2019-11-03 | cif/ Adding structures of 4128465 via cif-deposit CGI script. |
4128465.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.