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Information card for entry 4034258
Preview
| Coordinates | 4034258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 O3 |
|---|---|
| Calculated formula | C15 H18 O3 |
| SMILES | O1C/C(=C(\C)c2ccccc2)[C@H](C1)CC(=O)OC |
| Title of publication | From Tetrahydrofurans to Tetrahydrobenzo[ d]oxepines via a Regioselective Control of Alkyne Insertion in Rhodium-Catalyzed Arylative Cyclization. |
| Authors of publication | Selmani, Aymane; Serpier, Fabien; Darses, Sylvain |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 7 |
| Pages of publication | 4566 - 4574 |
| a | 8.0793 ± 0.0001 Å |
| b | 8.1611 ± 0.0001 Å |
| c | 20.7538 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1368.42 ± 0.03 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0946 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034258.cif |
| 222801 | 2019-11-04 | cif/ Adding structures of 4034258 via cif-deposit CGI script. |
4034258.cif |
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Users of the data should acknowledge the original authors of the
structural data.