Information card for entry 7203854

Structure parameters

• Formula: C26 H49 N O8 S
• Calculated formula: C26 H49 N O8 S
• SMILES: S(=O)(=O)(CCNC(=O)CC[C@H]([C@@H]1[C@]2(CC[C@H]3[C@@H]([C@H](C[C@@H]4C[C@@H](CC[C@]34C)O)O)[C@@H]2CC1)C)C)[O-].O.[OH3+]
• Title of publication: On the role of hydronium ions in the protonated micellar aggregates of bile salts
• Authors of publication: Sofia Candeloro De Sanctis; Angelo A. D'Archivio; Luciano Galantini; Enrico Gavuzzo; Edoardo Giglio
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2000
• Journal issue: 2
• Pages of publication: 403 - 407
• a: 9.659 ± 0.003 Å
• b: 8.334 ± 0.002 Å
• c: 17.308 ± 0.005 Å
• α: 90°
• β: 91.18 ± 0.02°
• γ: 90°
• Cell volume: 1393 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No