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Information card for entry 1519620
Preview
| Coordinates | 1519620.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Navarixin Ethanol Solvate |
|---|---|
| Chemical name | 2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)propyl]amino} -3,4-dioxocyclobut-1-en-1-yl)amino]benzamide ethanol solvate |
| Formula | C23 H29 N3 O6 |
| Calculated formula | C23 H29 N3 O6 |
| SMILES | c1(c(c(ccc1)NC1=C(C(=O)C1=O)N[C@@H](c1oc(cc1)C)CC)O)C(=O)N(C)C.OCC |
| Title of publication | Assessment of the Stoichiometry of Multicomponent Crystals Using Only X-ray Powder Diffraction Data. |
| Authors of publication | Maguire, Courtney K.; Brunskill, Andrew P. J. |
| Journal of publication | Molecular pharmaceutics |
| Year of publication | 2015 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2061 - 2067 |
| a | 9.7456 ± 0.0001 Å |
| b | 10.052 ± 0.0001 Å |
| c | 12.315 ± 0.0002 Å |
| α | 90° |
| β | 107.912 ± 0.0003° |
| γ | 90° |
| Cell volume | 1147.93 ± 0.02 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1519620.cif |
| 141373 | 2015-07-09 | cif/ Updating files of 1519620, 1519621 Original log message: Adding full bibliography for 1519620--1519621.cif. |
1519620.cif |
| 136328 | 2015-05-13 | cif/ Adding structures of 1519620, 1519621 via cif-deposit CGI script. |
1519620.cif |
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Users of the data should acknowledge the original authors of the
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