Information card for entry 4500630

Structure parameters

• Formula: C14 H21 N O5
• Calculated formula: C14 H21 N O5
• SMILES: O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.O=C(O)CC(=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: 7.8391 ± 0.0005 Å
• b: 9.6967 ± 0.0005 Å
• c: 11.2005 ± 0.0007 Å
• α: 103.35 ± 0.005°
• β: 100.24 ± 0.005°
• γ: 111.083 ± 0.005°
• Cell volume: 740.34 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No