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Information card for entry 7247074
Preview
| Coordinates | 7247074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N3 O3 S |
|---|---|
| Calculated formula | C16 H17 N3 O3 S |
| SMILES | S(=O)(=O)([O-])CCC[n+]1c2c(n(c1)Cc1ncccc1)cccc2 |
| Title of publication | Ni(ii)-catalyzed oxidative deamination of benzyl amines with water |
| Authors of publication | Pal, Nilay Kumar; Singh, Kuldeep; Patra, Moumita; Yadav, Suman; Pandey, Prabhakar K.; Bera, Jitendra K. |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 16 |
| Pages of publication | 6212 - 6217 |
| a | 16.316 ± 0.0012 Å |
| b | 5.3605 ± 0.0004 Å |
| c | 17.8044 ± 0.0015 Å |
| α | 90° |
| β | 102.726 ± 0.003° |
| γ | 90° |
| Cell volume | 1519 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286141 (current) | 2023-09-05 | cif/ Updating files of 7247074, 7247075, 7247076, 7247077 Original log message: Adding full bibliography for 7247074--7247077.cif. |
7247074.cif |
| 285304 | 2023-07-21 | cif/ Adding structures of 7247074, 7247075, 7247076, 7247077 via cif-deposit CGI script. |
7247074.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.