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Information card for entry 7126878
Preview
| Coordinates | 7126878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (R)-1-methoxy-4-(5-(2-(4-methoxyphenoxy)propan-2-yl)cyclopent-1-en-1-yl)benzene |
|---|---|
| Formula | C22 H26 O3 |
| Calculated formula | C22 H26 O3 |
| SMILES | O(C([C@@H]1CCC=C1c1ccc(OC)cc1)(C)C)c1ccc(OC)cc1 |
| Title of publication | Enantioselective gold(i)-catalyzed cyclization/intermolecular nucleophilic additions of 1,5-enyne derivatives. |
| Authors of publication | Han, Xu; Retailleau, Pascal; Gandon, Vincent; Voituriez, Arnaud |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 66 |
| Pages of publication | 9457 - 9460 |
| a | 7.7307 ± 0.0003 Å |
| b | 5.8517 ± 0.0002 Å |
| c | 20.5811 ± 0.0014 Å |
| α | 90° |
| β | 92.53 ± 0.007° |
| γ | 90° |
| Cell volume | 930.13 ± 0.08 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.083 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126878.cif |
| 255981 | 2020-09-06 | cif/ Updating files of 7126878 Original log message: Adding full bibliography for 7126878.cif. |
7126878.cif |
| 254222 | 2020-07-12 | cif/ Adding structures of 7126878 via cif-deposit CGI script. |
7126878.cif |
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Users of the data should acknowledge the original authors of the
structural data.