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Information card for entry 2020481
Preview
| Coordinates | 2020481.cif |
|---|---|
| Structure factors | 2020481.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (4-methylsulfonyl-2-nitrophenyl)-N-L-phenylalanine |
|---|---|
| Chemical name | <i>N</i>-(4-Methylsulfonyl-2-nitrophenyl)-<i>L</i>-phenylalanine |
| Formula | C16 H16 N2 O6 S |
| Calculated formula | C16 H16 N2 O6 S |
| SMILES | S(=O)(=O)(c1cc(N(=O)=O)c(N[C@H](C(=O)O)Cc2ccccc2)cc1)C |
| 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 | 21.26 ± 0.003 Å |
| b | 5.7264 ± 0.0006 Å |
| c | 14.2762 ± 0.0016 Å |
| α | 90° |
| β | 103.456 ± 0.007° |
| γ | 90° |
| Cell volume | 1690.3 ± 0.4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
2020481.cif 2020481.hkl |
| 183634 | 2016-06-17 | cif/ Updating files of 2020480, 2020481 Original log message: Adding full bibliography for 2020480--2020481.cif. |
2020481.cif 2020481.hkl |
| 182102 | 2016-04-14 | cif/ hkl/ Adding structures of 2020480, 2020481 via cif-deposit CGI script. |
2020481.cif 2020481.hkl |
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Users of the data should acknowledge the original authors of the
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