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Information card for entry 7239953
Preview
| Coordinates | 7239953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-cyclopropyl-1-phenyl-1H-benzoimidazole |
|---|---|
| Formula | C16 H14 N2 |
| Calculated formula | C16 H14 N2 |
| SMILES | n1(c(nc2ccccc12)C1CC1)c1ccccc1 |
| Title of publication | A dual biomimetic process for the selective aerobic oxidative coupling of primary amines using pyrogallol as a precatalyst. Isolation of the [5 + 2] cycloaddition redox intermediates |
| Authors of publication | Largeron, Martine; Deschamps, Patrick; Hammad, Karim; Fleury, Maurice-Bernard |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 6 |
| Pages of publication | 1894 - 1905 |
| a | 10.388 ± 0.0004 Å |
| b | 10.8621 ± 0.0004 Å |
| c | 11.9356 ± 0.0004 Å |
| α | 103.368 ± 0.001° |
| β | 111.316 ± 0.001° |
| γ | 90.267 ± 0.001° |
| Cell volume | 1214.77 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239953.cif |
| 257598 | 2020-10-06 | cif/ Updating files of 7239951, 7239952, 7239953 Original log message: Adding full bibliography for 7239951--7239953.cif. |
7239953.cif |
| 250329 | 2020-04-05 | cif/ Updating files of 7239951, 7239952, 7239953 Original log message: Adding full bibliography for 7239951--7239953.cif. |
7239953.cif |
| 248255 | 2020-02-18 | cif/ Adding structures of 7239951, 7239952, 7239953 via cif-deposit CGI script. |
7239953.cif |
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Users of the data should acknowledge the original authors of the
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