Information card for entry 4500631

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-].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: 10.1926 ± 0.0012 Å
• b: 5.7077 ± 0.0012 Å
• c: 13.2031 ± 0.0015 Å
• α: 71.63 ± 0.01°
• β: 80.82 ± 0.009°
• γ: 81.111 ± 0.009°
• Cell volume: 715.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No