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Information card for entry 1515938
Preview
| Coordinates | 1515938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DA201109 |
|---|---|
| Chemical name | 2-[({[(naphthalen-1-yloxy)acetyl]amino}acetyl)amino]propanoic acid |
| Formula | C17 H18 N2 O5 |
| Calculated formula | C17 H18 N2 O5 |
| SMILES | OC(=O)[C@@H](NC(=O)CNC(=O)COc1c2c(ccc1)cccc2)C |
| 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 | 9.917 ± 0.001 Å |
| b | 11.1123 ± 0.0011 Å |
| c | 28.247 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3112.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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. |
1515938.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. |
1515938.cif |
| 112460 | 2014-05-01 | cif/ Adding structures of 1515937, 1515938 via cif-deposit CGI script. |
1515938.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.