Information card for entry 2008703

Structure parameters

• Common name: deoxycholic acid, tris(hydroxymethyl) amino methane, water
• Chemical name: tris(hydroxymethyl)methyl ammonium 3α,12α-dihydroxy-5β-cholan-24-oate trihydrate
• Formula: C28 H57 N O10
• Calculated formula: C28 H57 N O10
• 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)[O-])C)O)O.[NH3+]C(CO)(CO)CO.O.O.O
• Title of publication: A 1:1 complex between deoxycholate and tris(hydroxymethyl)methylammonium
• Authors of publication: Tusvik, Per Helge; Mostad, Arvid; Dalhus, Bjørn; Rosenqvist, Einar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1113 - 1115
• a: 10.1673 ± 0.0001 Å
• b: 10.1932 ± 0.0002 Å
• c: 15.4592 ± 0.0002 Å
• α: 90°
• β: 102.048 ± 0.001°
• γ: 90°
• Cell volume: 1566.86 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes