Information card for entry 2220405

Structure parameters

• Chemical name: (<i>S</i>)-1-[3,5-Bis(trifluoromethyl)phenyl]-<i>N</i>-methylethylamine‒ (<i>R</i>)-2-hydroxybutanedioic acid (1/1)
• Formula: C15 H17 F6 N O5
• Calculated formula: C15 H17 F6 N O5
• SMILES: OC(=O)C[C@H](C(=O)O)O.CN[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• Title of publication: (<i>S</i>)-1-[3,5-Bis(trifluoromethyl)phenyl]-<i>N</i>-methylethylamine‒(<i>R</i>)-2-hydroxybutanedioic acid (1/1)
• Authors of publication: Zhu, Hai-Bin; Ji, Jun-Feng; Wang, Hai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o197
• a: 6.677 ± 0.0013 Å
• b: 8.451 ± 0.0017 Å
• c: 16.366 ± 0.003 Å
• α: 90°
• β: 100.05 ± 0.03°
• γ: 90°
• Cell volume: 909.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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 all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes