Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039483
Preview
| Coordinates | 7039483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H26 O3 |
|---|---|
| Calculated formula | C19 H26 O3 |
| SMILES | O([C@@H]1[C@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]2[C@@H]1CCCCC2)C.O([C@H]1[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]2[C@H]1CCCCC2)C |
| Title of publication | Higher-order cyclization reactions of alkenyl Fischer carbene complexes: a new selective all-carbon [8 + 2] cyclization with 8-methoxyheptafulvene and computational mechanistic analysis. |
| Authors of publication | García-Rodríguez, Jaime; González, Jairo; Santamaría, Javier; Suárez-Sobrino, Ángel L; Rodríguez, Miguel A |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 28 |
| Pages of publication | 11353 - 11361 |
| a | 8.9457 ± 0.0004 Å |
| b | 9.2864 ± 0.0005 Å |
| c | 11.7075 ± 0.0005 Å |
| α | 100.602 ± 0.004° |
| β | 98.957 ± 0.004° |
| γ | 115.369 ± 0.005° |
| Cell volume | 833.13 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7039483.cif |
| 185500 | 2016-08-07 | cif/ Updating files of 7039483, 7039484 Original log message: Adding full bibliography for 7039483--7039484.cif. |
7039483.cif |
| 183389 | 2016-06-11 | cif/ Adding structures of 7039483, 7039484 via cif-deposit CGI script. |
7039483.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.