Information card for entry 2012324

Structure parameters

• Chemical name: 2-{4-[(3-butyl-1,4-dioxo-2,3-diazaspiro[4.4]non-2-yl)methyl]benzoyl}benzoic acid
• Formula: C26 H28 N2 O5
• Calculated formula: C26 H28 N2 O5
• SMILES: N1(N(C(=O)C2(C1=O)CCCC2)CCCC)Cc1ccc(cc1)C(=O)c1c(cccc1)C(=O)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: 10.53 ± 0.001 Å
• b: 11.469 ± 0.001 Å
• c: 11.491 ± 0.001 Å
• α: 109.589 ± 0.008°
• β: 112.69 ± 0.008°
• γ: 97.64 ± 0.009°
• Cell volume: 1150 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No