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Information card for entry 1515937
Preview
| Coordinates | 1515937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 2NaG |
|---|---|
| Chemical name | (2Z)-[(2-{[(naphthalen-1-yloxy)acetyl]amino}propanoyl) imino]ethanoic acid |
| Formula | C17 H18 N2 O5 |
| Calculated formula | C17 H18 N2 O5 |
| SMILES | O(c1cccc2ccccc12)CC(=O)N[C@@H](C)C(=O)NCC(=O)O |
| Title of publication | The delicate balance between gelation and crystallisation: structural and computational investigations |
| Authors of publication | Adams, Dave J.; Morris, Kyle; Chen, Lin; Serpell, Louise C.; Bacsa, John; Day, Graeme M. |
| Journal of publication | Soft Matter |
| Year of publication | 2010 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 4144 |
| a | 9.872 ± 0.005 Å |
| b | 4.921 ± 0.003 Å |
| c | 16.859 ± 0.009 Å |
| α | 90° |
| β | 96.518 ± 0.009° |
| γ | 90° |
| Cell volume | 813.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1748 |
| Residual factor for significantly intense reflections | 0.09 |
| Weighted residual factors for significantly intense reflections | 0.1911 |
| Weighted residual factors for all reflections included in the refinement | 0.2337 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515937.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515937.cif |
| 112460 | 2014-05-01 | cif/ Adding structures of 1515937, 1515938 via cif-deposit CGI script. |
1515937.cif |
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Users of the data should acknowledge the original authors of the
structural data.