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Information card for entry 7127272
Preview
| Coordinates | 7127272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 O3 |
|---|---|
| Calculated formula | C19 H20 O3 |
| SMILES | O1C/C(/C(C1=O)=C\C(C)(C)C)=C1\c2ccccc2C(=O)CC1 |
| Title of publication | Rhodium-catalyzed cycloisomerization of ester-tethered 1,6-diynes with cyclopropanol moiety leading to tetralone/exocyclic diene hybrid molecules. |
| Authors of publication | Yasui, Takeshi; Kikuchi, Tomohiro; Yamamoto, Yoshihiko |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 84 |
| Pages of publication | 12865 - 12868 |
| a | 8.6683 ± 0.0012 Å |
| b | 8.386 ± 0.001 Å |
| c | 11.3586 ± 0.0014 Å |
| α | 90° |
| β | 110.379 ± 0.008° |
| γ | 90° |
| Cell volume | 774 ± 0.18 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| 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. |
7127272.cif |
| 260701 | 2021-01-07 | cif/ Updating files of 7127270, 7127271, 7127272, 7127273, 7127274 Original log message: Adding full bibliography for 7127270--7127274.cif. |
7127272.cif |
| 256480 | 2020-09-17 | cif/ Adding structures of 7127270, 7127271, 7127272, 7127273, 7127274 via cif-deposit CGI script. |
7127272.cif |
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Users of the data should acknowledge the original authors of the
structural data.