Information card for entry 2012326

Structure parameters

• Chemical name: 2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]amilinocarbonyl} benzoic acid monohydrate
• Formula: C26 H31 N3 O6
• Calculated formula: C26 H31 N3 O6
• SMILES: CCCCN1N(Cc2ccc(cc2)NC(=O)c2ccccc2C(=O)O)C(=O)C2(C1=O)CCCC2.O
• Title of publication: Pyrazolidine-3,5-dione angiotensin-II receptor antagonists
• Authors of publication: Cauvin, Christine; Le Bourdonnec, Bertrand; Norberg, Bernadette; Hénichart, Jean-Pierre; Durant, François
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1330 - 1332
• a: 18.681 ± 0.001 Å
• b: 9.565 ± 0.001 Å
• c: 14.837 ± 0.001 Å
• α: 90°
• β: 111.904 ± 0.007°
• γ: 90°
• Cell volume: 2459.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.093
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No