Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4124718
Preview
| Coordinates | 4124718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H38 O6 |
|---|---|
| Calculated formula | C21 H38 O6 |
| SMILES | C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](O)C2.O |
| 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 | 6.2827 ± 0.0006 Å |
| b | 7.1127 ± 0.0006 Å |
| c | 12.6469 ± 0.0013 Å |
| α | 91.304 ± 0.007° |
| β | 91.32 ± 0.007° |
| γ | 115.381 ± 0.004° |
| Cell volume | 510.13 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4124718.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. |
4124718.cif |
| 169641 | 2015-10-22 | cif/ Adding structures of 4124718 via cif-deposit CGI script. |
4124718.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.