Information card for entry 2216736

Structure parameters

• Common name: irbesartan bromide sesquihydrate
• Chemical name: 2-n-Butyl-3-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]- 1-azonia-3-azaspiro[4.4]non-1-en-4-one bromide sesquihydrate
• Formula: C50 H64 Br2 N12 O5
• Calculated formula: C50 H64 Br2 N12 O5
• Title of publication: 2-<i>n</i>-Butyl-3-[2'-(1<i>H</i>-tetrazol-5-yl)biphenyl-4-ylmethyl]-1-azonia-3-azaspiro[4.4]non-1-en-4-one bromide sesquihydrate
• Authors of publication: Wang, Lin; Zhou, Li-Na; Bao, Ying; Wang, Jing-Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4933 - o4933
• a: 12.482 ± 0.003 Å
• b: 25.285 ± 0.005 Å
• c: 8.6938 ± 0.0017 Å
• α: 90°
• β: 105.78 ± 0.03°
• γ: 90°
• Cell volume: 2640.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes