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Information card for entry 4123690
Preview
| Coordinates | 4123690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H14 O2 |
|---|---|
| Calculated formula | C17 H14 O2 |
| SMILES | OC(=O)C(=C\1CCc2ccccc12)\c1ccccc1 |
| Title of publication | Ni-Catalyzed Divergent Cyclization/Carboxylation of Unactivated Primary and Secondary Alkyl Halides with CO2. |
| Authors of publication | Wang, Xueqiang; Liu, Yu; Martin, Ruben |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 20 |
| Pages of publication | 6476 - 6479 |
| a | 5.6858 ± 0.0012 Å |
| b | 7.8358 ± 0.0017 Å |
| c | 14.314 ± 0.003 Å |
| α | 91.607 ± 0.005° |
| β | 95.157 ± 0.004° |
| γ | 90.745 ± 0.005° |
| Cell volume | 634.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123690.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123690.cif |
| 138222 | 2015-06-05 | cif/ Updating files of 4123690, 4123691, 4123692 Original log message: Adding full bibliography for 4123690--4123692.cif. |
4123690.cif |
| 136919 | 2015-05-19 | cif/ Adding structures of 4123690 via cif-deposit CGI script. |
4123690.cif |
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Users of the data should acknowledge the original authors of the
structural data.