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Information card for entry 4132353
Preview
| Coordinates | 4132353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H25 I O3 |
|---|---|
| Calculated formula | C19 H25 I O3 |
| SMILES | Ic1c(cc(OC)c(c1)C)CC[C@]12[C@H](C)C[C@H](O[C@H]1OC)C=C2 |
| Title of publication | Total Synthesis of (±)-Cephanolides B and C via a Palladium-Catalyzed Cascade Cyclization and Late-Stage sp<sup>3</sup> C-H Bond Oxidation. |
| Authors of publication | Xu, Lun; Wang, Chao; Gao, Ziwei; Zhao, Yu-Ming |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 16 |
| Pages of publication | 5653 - 5658 |
| a | 7.5257 ± 0.001 Å |
| b | 13.677 ± 0.0017 Å |
| c | 17.867 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1839 ± 0.4 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153.01 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1518 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132353.cif |
| 242337 | 2019-11-26 | cif/ Adding structures of 4132353 via cif-deposit CGI script. |
4132353.cif |
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Users of the data should acknowledge the original authors of the
structural data.