Information card for entry 2213003

Structure parameters

• Common name: irbesartan chloride 1.69-hydrate
• Chemical name: 2-Butyl-4-oxo-3-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3-aza-1- azoniaspiro[4.4]non-1-ene chloride 1.69-hydrate
• Formula: C25 H32.38 Cl N6 O2.69
• Calculated formula: C25 H32.372 Cl N6 O2.686
• Title of publication: 2-Butyl-4-oxo-3-{[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-yl]methyl}-3-aza-1-azoniaspiro[4.4]non-1-ene chloride 1.69-hydrate (irbesartan hydrochloride 1.69-hydrate)
• Authors of publication: Bartolucci, Gianluca; Bruni, Bruno; Di Vaira, Massimo; Giannellini, Valerio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1529 - o1531
• a: 8.5557 ± 0.0003 Å
• b: 25.013 ± 0.0008 Å
• c: 12.2675 ± 0.0004 Å
• α: 90°
• β: 104.415 ± 0.003°
• γ: 90°
• Cell volume: 2542.64 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes