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Information card for entry 2242426
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| Coordinates | 2242426.cif |
|---|---|
| Structure factors | 2242426.hkl |
| Original IUCr paper | HTML |
| Common name | Naloxegol hydrogen oxalate |
|---|---|
| Chemical name | (5α,6α)-6-[(2,5,8,11,14,17,20-Heptaoxadocosan-22-yl)oxy]-3,14-dihydroxy-17-\ (prop-2-en-1-yl)-4,5-epoxymorphinan-17-ium hydrogen oxalate |
| Formula | C36 H55 N O15 |
| Calculated formula | C36 H55 N O15 |
| SMILES | O1[C@H]2[C@H](CC[C@]3([C@@H]4[NH+](CC[C@]23c2c1c(ccc2C4)O)CC=C)O)OCCOCCOCCOCCOCCOCCOCCOC.O=C([O-])C(=O)O |
| Title of publication | Naloxegol hydrogen oxalate displaying an hydrogen-bonded layer structure |
| Authors of publication | Gelbrich, Thomas; Langes, Christoph; Stefinovic, Marijan; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 474 - 477 |
| a | 10.3581 ± 0.0001 Å |
| b | 13.4039 ± 0.0001 Å |
| c | 26.1689 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3633.26 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206893 (current) | 2018-03-10 | cif/ hkl/ Adding structures of 2242426 via cif-deposit CGI script. |
2242426.cif 2242426.hkl |
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Users of the data should acknowledge the original authors of the
structural data.