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Information card for entry 7240755
Preview
| Coordinates | 7240755.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 N2 O2 |
|---|---|
| Calculated formula | C18 H20 N2 O2 |
| SMILES | N1(C(=O)[C@@]2(CC(C(=O)C[C@@H]2C1)(C)C)C)c1ccc(cc1)C#N.N1(C(=O)[C@]2(CC(C(=O)C[C@H]2C1)(C)C)C)c1ccc(cc1)C#N |
| Title of publication | Radical cyclization of 1,6-dienes with azobis(alkylcarbonitriles) on water under additive-free conditions |
| Authors of publication | Liu, Yi; Meng, Ya-Nan; Huang, Xun-Jie; Qin, Fu-Hua; Wu, Dapeng; Shao, Qianjun; Guo, Zhiyong; Li, Qiang; Wei, Wen-Ting |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 14 |
| Pages of publication | 4593 - 4596 |
| a | 11.8025 ± 0.0004 Å |
| b | 6.6554 ± 0.0002 Å |
| c | 19.9584 ± 0.0008 Å |
| α | 90° |
| β | 90.687 ± 0.002° |
| γ | 90° |
| Cell volume | 1567.63 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0698 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240755.cif |
| 257609 | 2020-10-06 | cif/ Updating files of 7240755 Original log message: Adding full bibliography for 7240755.cif. |
7240755.cif |
| 255024 | 2020-08-06 | cif/ Updating files of 7240755 Original log message: Adding full bibliography for 7240755.cif. |
7240755.cif |
| 253264 | 2020-06-19 | cif/ Adding structures of 7240755 via cif-deposit CGI script. |
7240755.cif |
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