Information card for entry 7212893

Structure parameters

• Chemical name: ((S)-1-phenylethylammonium).((2S)-[2-(4-isobutylphenyl)propanoate])
• Formula: C21 H29 N O2
• Calculated formula: C21 H29 N O2
• SMILES: c1(ccccc1)[C@H](C)[NH3+].c1(ccc(cc1)CC(C)C)[C@H](C)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: 5.881 ± 0.0005 Å
• b: 15.259 ± 0.0006 Å
• c: 22.318 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2002.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No