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Information card for entry 7242054
Preview
| Coordinates | 7242054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H19 N O3 |
|---|---|
| Calculated formula | C24 H19 N O3 |
| SMILES | c1cccc2c1c(c(c(=O)o2)C1c2ccccc2CCN1c1ccccc1)O |
| Title of publication | An oxidant- and catalyst-free electrooxidative cross-coupling approach to 3-tetrahydroisoquinoline substituted coumarins |
| Authors of publication | Kong, Yanyan; Kim, Jung Keun; Li, Yabo; Zhang, Jianye; Huang, Mengmeng; Wu, Yangjie |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 1274 - 1279 |
| a | 9.099 ± 0.0006 Å |
| b | 12.6543 ± 0.0009 Å |
| c | 17.4953 ± 0.0014 Å |
| α | 69.761 ± 0.007° |
| β | 87.356 ± 0.006° |
| γ | 78.198 ± 0.006° |
| Cell volume | 1849.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1315 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
|---|---|---|---|
| 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. |
7242054.cif |
| 262666 | 2021-03-05 | cif/ Updating files of 7242054, 7242055 Original log message: Adding full bibliography for 7242054--7242055.cif. |
7242054.cif |
| 260874 | 2021-01-09 | cif/ Adding structures of 7242054, 7242055 via cif-deposit CGI script. |
7242054.cif |
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Users of the data should acknowledge the original authors of the
structural data.