Information card for entry 7153356

Structure parameters

• Common name: Cyclic diketal of methyl 3-oxo-5?-cholan-24-oate with pentaerythritol
• Formula: C55 H88 O8
• Calculated formula: C55 H88 O8
• SMILES: C1[C@]2([C@@H](CC3(OCC4(CO3)COC3(CC[C@]5([C@@H](C3)CC[C@@H]3[C@@H]5CC[C@]5([C@H]3CC[C@@H]5[C@H](C)CCC(=O)OC)C)C)OC4)C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)OC)C)C
• 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: 29.4843 ± 0.0005 Å
• b: 6.439 ± 0.001 Å
• c: 12.7626 ± 0.0002 Å
• α: 90°
• β: 97.7664 ± 0.0009°
• γ: 90°
• Cell volume: 2400.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No