Information card for entry 7212894

Structure parameters

• Chemical name: ((R)-1-phenylethylammonium).(2-(2-(2,6-dichlorophenylamino)phenyl)acetate)
• Formula: C22 H22 Cl2 N2 O2
• Calculated formula: C22 H22 Cl2 N2 O2
• SMILES: c1(ccccc1)[C@@H](C)[NH3+].c1(c(cccc1)Nc1c(cccc1Cl)Cl)CC(=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: 12.499 ± 0.005 Å
• b: 6.8934 ± 0.0015 Å
• c: 13.411 ± 0.006 Å
• α: 90°
• β: 113.73 ± 0.03°
• γ: 90°
• Cell volume: 1057.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No