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Information card for entry 7121273
Preview
| Coordinates | 7121273.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N2 O |
|---|---|
| Calculated formula | C12 H12 N2 O |
| SMILES | O=C1c2c(N(CC#N)CCC1)cccc2 |
| Title of publication | Copper-catalyzed synthesis of α-amino nitriles through methyl transfer from DMF to aromatic amines. |
| Authors of publication | Yuan, Zaifeng; Li, Na; Zhu, Chunyu; Xia, Chengfeng |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 23 |
| Pages of publication | 2854 - 2857 |
| a | 10.4481 ± 0.0012 Å |
| b | 7.0131 ± 0.0008 Å |
| c | 13.7142 ± 0.0016 Å |
| α | 90° |
| β | 99.787 ± 0.002° |
| γ | 90° |
| Cell volume | 990.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0397 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121273.cif |
| 228450 | 2019-11-17 | cif/ Updating files of 7121273 Original log message: Adding full bibliography for 7121273.cif. |
7121273.cif |
| 206401 | 2018-02-14 | cif/ Adding structures of 7121273 via cif-deposit CGI script. |
7121273.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.