Information card for entry 4500628

Structure parameters

• Formula: C15 H21 N O5
• Calculated formula: C15 H21 N O5
• SMILES: O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.OC(=O)/C=C\C(=O)[O-]
• 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: 19.9658 ± 0.0005 Å
• b: 13.5075 ± 0.0004 Å
• c: 5.7764 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.83 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No