Information card for entry 2022584

Structure parameters

• Common name: Olmesartan isopropanol 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 isopropanol monosolvate
• Formula: C27 H34 N6 O4
• Calculated formula: C27 H34 N6 O4
• SMILES: O=C([O-])c1n(c([nH+]c1C(O)(C)C)CCC)Cc1ccc(cc1)c1c(cccc1)c1[nH]nnn1.OC(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: 9.76826 ± 0.00015 Å
• b: 18.481 ± 0.0003 Å
• c: 14.42279 ± 0.00019 Å
• α: 90°
• β: 90.7205 ± 0.0013°
• γ: 90°
• Cell volume: 2603.5 ± 0.07 ų
• Cell temperature: 101.6 ± 0.14 K
• Ambient diffraction temperature: 101.6 ± 0.14 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: 0.0464
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes