Information card for entry 2022585

Structure parameters

• 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 ų
• 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