Information card for entry 4500629

Structure parameters

• Formula: C15 H21 N O5
• Calculated formula: C15 H21 N O5
• SMILES: O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C.[O-]C(=O)C=CC(=O)O.O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.[O-]C(=O)C=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: 10.6674 ± 0.0007 Å
• b: 24.5551 ± 0.0018 Å
• c: 5.9212 ± 0.0003 Å
• α: 90°
• β: 100.111 ± 0.006°
• γ: 90°
• Cell volume: 1526.91 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No