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Information card for entry 4517534
Preview
| Coordinates | 4517534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H19 N |
|---|---|
| Calculated formula | C14 H19 N |
| SMILES | N1CC2(Cc3c1cccc3)CCCCC2 |
| Title of publication | Nickel-Catalyzed Amination of Aryl Thioethers: A Combined Synthetic and Mechanistic Study |
| Authors of publication | Bismuto, Alessandro; Delcaillau, Tristan; Müller, Patrick; Morandi, Bill |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 4630 - 4639 |
| a | 10.6205 ± 0.0001 Å |
| b | 8.92 ± 0.0001 Å |
| c | 11.9761 ± 0.0001 Å |
| α | 90° |
| β | 97.617 ± 0.001° |
| γ | 90° |
| Cell volume | 1124.54 ± 0.019 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517534.cif |
| 257050 | 2020-10-04 | cif/ Updating files of 4517528, 4517529, 4517530, 4517531, 4517532, 4517533, 4517534 Original log message: Adding full bibliography for 4517528--4517534.cif. |
4517534.cif |
| 249869 | 2020-04-01 | cif/ Adding structures of 4517534 via cif-deposit CGI script. |
4517534.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.