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Information card for entry 4028928
Preview
| Coordinates | 4028928.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 N2 O3 |
|---|---|
| Calculated formula | C10 H12 N2 O3 |
| SMILES | O=N(=O)c1c(cccc1)[C@@H](NC(=O)C)C |
| Title of publication | Synthesis and Characterization of Nitroaromatic Peptoids: Fine Tuning Peptoid Secondary Structure through Monomer Position and Functionality |
| Authors of publication | Fowler, Sarah A.; Luechapanichkul, Rinrada; Blackwell, Helen E. |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 1440 - 1449 |
| a | 7.9423 ± 0.0019 Å |
| b | 7.9423 ± 0.0019 Å |
| c | 16.974 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1070.7 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0845 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.791 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028928.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4028928.cif |
| 99139 | 2014-01-30 | cif/ Adding structures of 4028928 via cif-deposit CGI script. |
4028928.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.