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Information card for entry 4124717
Preview
| Coordinates | 4124717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 O3 |
|---|---|
| Calculated formula | C19 H26 O3 |
| SMILES | O[C@]12CCC(=O)[C@]1([C@H](O)C[C@H]1[C@H]2C=C[C@@]23[C@@]1(CC[C@@H]2C3)C)C |
| Title of publication | Scalable C-H Oxidation with Copper: Synthesis of Polyoxypregnanes. |
| Authors of publication | See, Yi Yang; Herrmann, Aaron T.; Aihara, Yoshinori; Baran, Phil S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 43 |
| Pages of publication | 13776 - 13779 |
| a | 13.2881 ± 0.0008 Å |
| b | 5.8915 ± 0.0004 Å |
| c | 19.8797 ± 0.0012 Å |
| α | 90° |
| β | 92.69 ± 0.002° |
| γ | 90° |
| Cell volume | 1554.6 ± 0.17 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 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. |
4124717.cif |
| 170074 | 2015-11-06 | cif/ Updating files of 4124715, 4124716, 4124717, 4124718, 4124719, 4124720, 4124721 Original log message: Adding full bibliography for 4124715--4124721.cif. |
4124717.cif |
| 169640 | 2015-10-22 | cif/ Adding structures of 4124717 via cif-deposit CGI script. |
4124717.cif |
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Users of the data should acknowledge the original authors of the
structural data.