Information card for entry 4500615

Structure parameters

• Formula: C18 H22 F N O3
• Calculated formula: C18 H22 F N O3
• SMILES: Fc1cc(C(=O)[O-])ccc1.O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C.Fc1cc(C(=O)[O-])ccc1.O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C
• 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: 24.2192 ± 0.0013 Å
• b: 5.7476 ± 0.0003 Å
• c: 23.7497 ± 0.0014 Å
• α: 90°
• β: 96.799 ± 0.006°
• γ: 90°
• Cell volume: 3282.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No