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Information card for entry 2020480
Preview
| Coordinates | 2020480.cif |
|---|---|
| Structure factors | 2020480.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,4-dinitro-N-(2-(3,4-dimethoxy)phenylethyl)aniline |
|---|---|
| Chemical name | <i>N</i>-[2-(3,4-Dimethoxyphenyl)ethyl]-2,4-dinitroaniline |
| Formula | C16 H17 N3 O6 |
| Calculated formula | C16 H17 N3 O6 |
| SMILES | O=N(=O)c1c(NCCc2cc(OC)c(OC)cc2)ccc(N(=O)=O)c1 |
| Title of publication | Two <i>N</i>-(2-phenylethyl)nitroaniline derivatives as precursors for slow and sustained nitric oxide release agents |
| Authors of publication | Badour, Alec R.; Wisniewski, John A.; Mohanty, Dillip K.; Squattrito, Philip J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 405 - 410 |
| a | 13.0087 ± 0.0012 Å |
| b | 7.2092 ± 0.0006 Å |
| c | 17.0024 ± 0.0016 Å |
| α | 90° |
| β | 101.297 ± 0.007° |
| γ | 90° |
| Cell volume | 1563.6 ± 0.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020480.cif 2020480.hkl |
| 183634 | 2016-06-17 | cif/ Updating files of 2020480, 2020481 Original log message: Adding full bibliography for 2020480--2020481.cif. |
2020480.cif 2020480.hkl |
| 182102 | 2016-04-14 | cif/ hkl/ Adding structures of 2020480, 2020481 via cif-deposit CGI script. |
2020480.cif 2020480.hkl |
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Users of the data should acknowledge the original authors of the
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