Information card for entry 7153355

Structure parameters

• Common name: Cyclic 3-ketal of 3,7,12-trioxo-5β-cholan-24-oate with benzene-1,2-diol
• Formula: C31 H40 O6
• Calculated formula: C31 H40 O6
• Title of publication: Bile acid-derived mono- and diketals–synthesis, structural characterization and self-assembling properties.
• Authors of publication: Ikonen, Satu; Nonappa,; Valkonen, Arto; Juvonen, Raija; Salo, Hannu; Kolehmainen, Erkki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2784 - 2794
• a: 7.5916 ± 0.0001 Å
• b: 11.4074 ± 0.0002 Å
• c: 16.0654 ± 0.0003 Å
• α: 97.471 ± 0.001°
• β: 102.069 ± 0.001°
• γ: 95.081 ± 0.001°
• Cell volume: 1339.32 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No