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Information card for entry 7123170
Preview
| Coordinates | 7123170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H29 N O2 |
|---|---|
| Calculated formula | C25 H29 N O2 |
| Title of publication | Copper-catalyzed radical cascades of para-quinone methides with AIBN and H2O via α-cyanoalkylation by C–C bond cleavage: New access to benzofuran-2(3H)-ones |
| Authors of publication | Yu, Jian; Sheng, Hui-Xiang; Wang, Shuo-Wen; Xu, Zhen-Hua; Tang, Shi; Chen, Shi-Lu |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 12.3455 ± 0.0008 Å |
| b | 10.3283 ± 0.0007 Å |
| c | 16.3127 ± 0.001 Å |
| α | 90° |
| β | 95.923 ± 0.002° |
| γ | 90° |
| Cell volume | 2068.9 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153.15 K |
| Number of distinct elements | 4 |
| 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1184 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123170.cif |
| 214274 | 2019-03-22 | cif/ Adding structures of 7123169, 7123170 via cif-deposit CGI script. |
7123170.cif |
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Users of the data should acknowledge the original authors of the
structural data.