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Information card for entry 4036255
Preview
| Coordinates | 4036255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H17 I O2 |
|---|---|
| Calculated formula | C12 H17 I O2 |
| SMILES | C1(=O)C[C@@H]2CCC[C@H]([C@]2(CI)O1)CC=C |
| Title of publication | Synthesis of Tricyclic Spiranoid Lactones via I2/Sm(II)- and I2/Pd(0)-Mediated Cyclizations of a Common Cycloalkylmethylene Precursor. |
| Authors of publication | Mostinski, Yelena; Valerio, Viviana; Lankri, David; Tsvelikhovsky, Dmitry |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 10464 - 10473 |
| a | 8.064 ± 0.001 Å |
| b | 8.364 ± 0.001 Å |
| c | 18.272 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1232.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.261 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036255.cif |
| 234462 | 2019-11-23 | cif/ Adding structures of 4036255 via cif-deposit CGI script. |
4036255.cif |
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Users of the data should acknowledge the original authors of the
structural data.