Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7119103
Preview
| Coordinates | 7119103.cif |
|---|---|
| External links | PubChem |
| Formula | C16 H28 O3 |
|---|---|
| Calculated formula | C16 H28 O3 |
| SMILES | O[C@@H]1[C@]2(CC([C@@H]1CC[C@H]2C)(C)C)C(=O)OC(C)(C)C |
| Title of publication | A switchable dual organocatalytic system and the enantioselective total synthesis of the quadrane sesquiterpene suberosanone |
| Authors of publication | Yajun Ren; Marc Presset; Jeremy Godemert; Nicolas Vanthuyne; Jean-Valere Naubron; Michel Giorgi; Jean Rodriguez; Yoann Coquerel |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6565 |
| a | 6.67202 ± 0.00007 Å |
| b | 12.80551 ± 0.00014 Å |
| c | 18.3291 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1566.01 ± 0.03 Å3 |
| Cell temperature | 223 ± 0.1 K |
| Ambient diffraction temperature | 223 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0345 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119103.cif |
| 184193 | 2016-07-04 | cif/ Adding structures of 7119103 via cif-deposit CGI script. |
7119103.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.