Information card for entry 7209160

Structure parameters

• Common name: (S)-3-methyl-2-butylammonium deoxycholate
• Chemical name: (S)-3-methyl-2-butylammonium deoxycholate
• Formula: C29 H53 N O4
• Calculated formula: C29 H53 N O4
• SMILES: C1C[C@@H](O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)C[C@H](O)[C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)[O-])C.[NH3+][C@@H](C)C(C)C
• Title of publication: Salts of (+)-deoxycholic acid with amines: structure, thermal stability, kinetics of salt formation, decomposition and chiral resolution
• Authors of publication: Jacobs, Ayesha; Báthori, Nikoletta B.; Nassimbeni, Luigi R.; Sebogisi, Baganetsi K.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 931
• a: 11.026 ± 0.002 Å
• b: 7.5245 ± 0.0015 Å
• c: 17.6 ± 0.004 Å
• α: 90°
• β: 105.26 ± 0.03°
• γ: 90°
• Cell volume: 1408.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No