Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238923
Preview
| Coordinates | 2238923.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Raltegravir monohydrate |
|---|---|
| Chemical name | <i>N</i>-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-ylcarbonyl)amino]ethyl}-6-oxo-1,6-dihydropyrimidine-4-carboxamide monohydrate |
| Formula | C20 H23 F N6 O6 |
| Calculated formula | C20 H23 F N6 O6 |
| SMILES | Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1O)C)C(NC(=O)c1nnc(o1)C)(C)C.O |
| Title of publication | Raltegravir monohydrate |
| Authors of publication | Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H. S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1743 - o1744 |
| a | 8.386 ± 0.0006 Å |
| b | 11.861 ± 0.0009 Å |
| c | 12.1102 ± 0.0009 Å |
| α | 110.481 ± 0.007° |
| β | 108.093 ± 0.007° |
| γ | 92.329 ± 0.006° |
| Cell volume | 1057.43 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0932 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1824 |
| Weighted residual factors for all reflections included in the refinement | 0.206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238923.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238923.cif |
| 92340 | 2014-01-12 | cif/ Adding structures of 2238923 via cif-deposit CGI script. |
2238923.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.