Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022585
Preview
| Coordinates | 2022585.cif |
|---|---|
| Structure factors | 2022585.hkl |
| Original IUCr paper | HTML |
| Common name | Olmesartan isobutanol monosolvate |
|---|---|
| Chemical name | 4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate isobutanol monosolvate |
| Formula | C28 H36 N6 O4 |
| Calculated formula | C28 H36 N6 O4 |
| SMILES | [O-]C(=O)c1n(c([nH+]c1C(O)(C)C)CCC)Cc1ccc(cc1)c1ccccc1c1[nH]nnn1.OCC(C)C |
| Title of publication | Structural studies of various olmesartan solvates |
| Authors of publication | Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| a | 9.77352 ± 0.00014 Å |
| b | 19.3316 ± 0.0003 Å |
| c | 14.3425 ± 0.00017 Å |
| α | 90° |
| β | 90.3045 ± 0.0011° |
| γ | 90° |
| Cell volume | 2709.8 ± 0.07 Å3 |
| Cell temperature | 100.8 ± 0.3 K |
| Ambient diffraction temperature | 100.8 ± 0.3 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| 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 |
|---|---|---|---|
| 274017 (current) | 2022-03-26 | cif/ hkl/ Adding structures of 2022582, 2022583, 2022584, 2022585, 2022586, 2022587, 2022588 via cif-deposit CGI script. |
2022585.cif 2022585.hkl |
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.