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Information card for entry 2022586
Preview
| Coordinates | 2022586.cif |
|---|---|
| Structure factors | 2022586.hkl |
| Original IUCr paper | HTML |
| Common name | Olmesartan 2-ethoxyethanol 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 2-ethoxyethanol monosolvate |
| Formula | C28 H36 N6 O5 |
| Calculated formula | C28 H36 N6 O5 |
| SMILES | OC(c1[nH+]c(n(Cc2ccc(cc2)c2c(c3[nH]nnn3)cccc2)c1C(=O)[O-])CCC)(C)C.O(CC)CCO |
| 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 | 10.25267 ± 0.0001 Å |
| b | 19.21448 ± 0.00019 Å |
| c | 14.29015 ± 0.00017 Å |
| α | 90° |
| β | 90.1353 ± 0.001° |
| γ | 90° |
| Cell volume | 2815.15 ± 0.05 Å3 |
| Cell temperature | 101.5 ± 0.3 K |
| Ambient diffraction temperature | 101.5 ± 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 | 0.0484 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
2022586.cif 2022586.hkl |
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Users of the data should acknowledge the original authors of the
structural data.