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Information card for entry 4128751
Preview
| Coordinates | 4128751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H16 Cl I O2 |
|---|---|
| Calculated formula | C9 H16 Cl I O2 |
| SMILES | I/C=C(/C[C@@H](Cl)C[C@](O)(CO)C)C |
| Title of publication | A Chlorine-Atom-Controlled Terminal-Epoxide-Initiated Bicyclization Cascade Enables a Synthesis of the Potent Cytotoxins Haterumaimides J and K. |
| Authors of publication | Michalak, Sharon E.; Nam, Sangkil; Kwon, David M.; Horne, David A.; Vanderwal, Christopher D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 23 |
| Pages of publication | 9202 - 9206 |
| a | 5.7307 ± 0.0007 Å |
| b | 8.2795 ± 0.0011 Å |
| c | 24.749 ± 0.003 Å |
| α | 90° |
| β | 91.3419 ± 0.0017° |
| γ | 90° |
| Cell volume | 1174 ± 0.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
| 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. |
4128751.cif |
| 221821 | 2019-11-03 | cif/ Adding structures of 4128751 via cif-deposit CGI script. |
4128751.cif |
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Users of the data should acknowledge the original authors of the
structural data.