Information card for entry 2105565

Structure parameters

• Common name: 5-oxopentanoic acid trimer
• Chemical name: cis,cis,trans-2,4,6-tri(3'-carboxypropyl)-s-trioxane
• Formula: C15 H24 O9
• Calculated formula: C15 H24 O9
• SMILES: OC(=O)CCCC1OC(CCCC(=O)O)OC(O1)CCCC(=O)O
• Title of publication: Pseudoacids. I. 4- and 5-Oxoacids
• Authors of publication: Valente, E. J.; Fuller, J. F.; Ball, J. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 162 - 173
• a: 5.64 ± 0.004 Å
• b: 8.571 ± 0.008 Å
• c: 18.962 ± 0.013 Å
• α: 78.68 ± 0.06°
• β: 84.34 ± 0.05°
• γ: 80.37 ± 0.06°
• Cell volume: 884.1 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections: 0.1182
• Weighted residual factors for significantly intense reflections: 0.1005
• Goodness-of-fit parameter for all reflections: 0.717
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No