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Information card for entry 4033451
Preview
| Coordinates | 4033451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 O4 |
|---|---|
| Calculated formula | C20 H18 O4 |
| SMILES | O1c2ccccc2C(=O)[C@H](CC(=O)OC)[C@H]1/C=C/c1ccccc1.O1c2ccccc2C(=O)[C@@H](CC(=O)OC)[C@@H]1/C=C/c1ccccc1 |
| Title of publication | N-Heterocyclic Carbene/Palladium Cascade Catalysis: Construction of 2,2-Disubstitiuted Benzofuranones from the Reaction of 3-(2-Formylphenoxy)propenoates with Allylic Esters. |
| Authors of publication | Liu, Yu-Jie; Ding, Ya-Li; Niu, Shuang-Shuo; Ma, Jin-Tao; Cheng, Ying |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 4 |
| Pages of publication | 1913 - 1923 |
| a | 5.48695 ± 0.00006 Å |
| b | 21.501 ± 0.0003 Å |
| c | 13.58645 ± 0.00016 Å |
| α | 90° |
| β | 95.1653 ± 0.0011° |
| γ | 90° |
| Cell volume | 1596.35 ± 0.03 Å3 |
| Cell temperature | 100.02 ± 0.1 K |
| Ambient diffraction temperature | 100.02 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
4033451.cif |
| 227535 | 2019-11-12 | cif/ Updating files of 4033451, 4033452, 4033453, 4033454, 4033455 Original log message: Adding full bibliography for 4033451--4033455.cif. |
4033451.cif |
| 205809 | 2018-01-28 | cif/ Adding structures of 4033451 via cif-deposit CGI script. |
4033451.cif |
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Users of the data should acknowledge the original authors of the
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