Information card for entry 7212895

Structure parameters

• Chemical name: ((R)-1-phenylethylammonium)). (2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylate)
• Formula: C21 H20 F3 N3 O2
• Calculated formula: C21 H20 F3 N3 O2
• SMILES: c1(ccccc1)[C@@H](C)[NH3+].c1(c(nccc1)Nc1cc(ccc1)C(F)(F)F)C(=O)[O-]
• Title of publication: Incorporating active pharmaceutical ingredients into a molecular salt using a chiral counterion
• Authors of publication: Lemmerer, Andreas; Bourne, Susan A.; Caira, Mino R.; Cotton, Jonathan; Hendricks, Umraan; Peinke, Laura C.; Trollope, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3634
• a: 12.4158 ± 0.0006 Å
• b: 5.5535 ± 0.0002 Å
• c: 28.1619 ± 0.0014 Å
• α: 90°
• β: 94.203 ± 0.002°
• γ: 90°
• Cell volume: 1936.57 ± 0.15 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No