Information card for entry 7203853

Structure parameters

• Formula: C26 H49 N O8 S
• Calculated formula: C26 H42 N O8 S
• SMILES: C1C[C@H](C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)NCCS(=O)(=O)[O-])C)O)O.O.O
• 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: 9.965 ± 0.001 Å
• b: 8.132 ± 0.001 Å
• c: 17.301 ± 0.002 Å
• α: 90°
• β: 90.9 ± 0.01°
• γ: 90°
• Cell volume: 1401.8 ± 0.3 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: 0.066
• Weighted residual factors for significantly intense reflections: 0.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No