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Information card for entry 1557287
Preview
| Coordinates | 1557287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 N2 O3 |
|---|---|
| Calculated formula | C25 H22 N2 O3 |
| SMILES | O1CC(=C(c2ccccc2)C(CC=C(c2ccccc2)C1)(C#N)C#N)C(=O)OCC |
| Title of publication | Regiodivergent construction of medium-sized heterocycles from vinylethylene carbonates and allylidenemalononitriles |
| Authors of publication | Zhang, Xiang; Li, Xiang; Li, Jun-Long; Wang, Qi-Wei; Zou, Wen-Lin; Liu, Yan-Qing; Jia, Zhi-Qiang; Peng, Fu; Han, Bo |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 11 |
| Pages of publication | 2888 - 2894 |
| a | 9.0919 ± 0.0005 Å |
| b | 9.9836 ± 0.0005 Å |
| c | 11.7719 ± 0.0005 Å |
| α | 90° |
| β | 95.822 ± 0.005° |
| γ | 90° |
| Cell volume | 1063.02 ± 0.09 Å3 |
| Cell temperature | 296.6 ± 0.3 K |
| Ambient diffraction temperature | 296.6 ± 0.3 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557287.cif |
| 257408 | 2020-10-06 | cif/ Updating files of 1557287, 1557288, 1557289 Original log message: Adding full bibliography for 1557287--1557289.cif. |
1557287.cif |
| 250252 | 2020-04-05 | cif/ Updating files of 1557287, 1557288, 1557289 Original log message: Adding full bibliography for 1557287--1557289.cif. |
1557287.cif |
| 248018 | 2020-02-11 | cif/ Adding structures of 1557287, 1557288, 1557289 via cif-deposit CGI script. |
1557287.cif |
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Users of the data should acknowledge the original authors of the
structural data.