Information card for entry 4500639

Structure parameters

• Formula: C18 H23 N O3
• Calculated formula: C18 H23 N O3
• SMILES: O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C.[O-]C(=O)c1ccccc1.O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.[O-]C(=O)c1ccccc1
• Title of publication: Density and Stability Differences Between Enantiopure and Racemic Salts: Construction and Structural Analysis of a Systematic Series of Crystalline Salt Forms of Methylephedrine
• Authors of publication: Kennedy, Alan R.; Morrison, Catriona A.; Briggs, Naomi E. B.; Arbuckle, William
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1821
• a: 13.9277 ± 0.0003 Å
• b: 11.22 ± 0.0003 Å
• c: 20.7001 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3234.78 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No