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Information card for entry 4517532
Preview
| Coordinates | 4517532.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H13 N O2 S |
|---|---|
| Calculated formula | C13 H13 N O2 S |
| 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 | 14.4888 ± 0.0002 Å |
| b | 5.6004 ± 0.0001 Å |
| c | 15.206 ± 0.0002 Å |
| α | 90° |
| β | 109.454 ± 0.002° |
| γ | 90° |
| Cell volume | 1163.42 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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 |
|---|---|---|---|
| 257050 (current) | 2020-10-04 | cif/ Updating files of 4517528, 4517529, 4517530, 4517531, 4517532, 4517533, 4517534 Original log message: Adding full bibliography for 4517528--4517534.cif. |
4517532.cif |
| 249867 | 2020-04-01 | cif/ Adding structures of 4517532 via cif-deposit CGI script. |
4517532.cif |
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Users of the data should acknowledge the original authors of the
structural data.