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Information card for entry 4108788
Preview
| Coordinates | 4108788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N4 O6 |
|---|---|
| Calculated formula | C18 H18 N4 O6 |
| SMILES | CC(=O)N(CC(=O)N(CC(=O)N)c1ccccc1)c1cc(c(cc1)O)N(=O)=O |
| Title of publication | Oligo(N-aryl glycines): A New Twist on Structured Peptoids |
| Authors of publication | Neel H. Shah; Glenn L. Butterfoss; Khanh Nguyen; Barney Yoo; Richard Bonneau; Dallas L. Rabenstein; Kent Kirshenbaum |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 16622 - 16632 |
| a | 10.3748 ± 0.0015 Å |
| b | 15.862 ± 0.003 Å |
| c | 10.7396 ± 0.0016 Å |
| α | 90° |
| β | 99.82 ± 0.004° |
| γ | 90° |
| Cell volume | 1741.5 ± 0.5 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108788.cif |
| 178833 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87. |
4108788.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108788.cif |
| 57158 | 2012-05-17 | cif/ Adding structures of 4108788 via cif-deposit CGI script. |
4108788.cif |
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Users of the data should acknowledge the original authors of the
structural data.