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Information card for entry 4035896
Preview
| Coordinates | 4035896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 N2 O3 |
|---|---|
| Calculated formula | C14 H14 N2 O3 |
| SMILES | COc1ccc(c(c1)N(=O)=O)NCc1ccccc1 |
| Title of publication | Regioselective Nitration of N-Alkyl Anilines using tert-Butyl Nitrite under Mild Condition. |
| Authors of publication | Chaudhary, Priyanka; Gupta, Surabhi; Muniyappan, Nalluchamy; Sabiah, Shahulhameed; Kandasamy, Jeyakumar |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 1 |
| Pages of publication | 104 - 119 |
| a | 7.0221 ± 0.001 Å |
| b | 19.019 ± 0.003 Å |
| c | 19.187 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2562.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1453 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227297 (current) | 2019-11-11 | cif/ Adding structures of 4035896, 4035897 via cif-deposit CGI script. |
4035896.cif |
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Users of the data should acknowledge the original authors of the
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