Information card for entry 4500616

Structure parameters

• Formula: C18 H22 N2 O5
• Calculated formula: C18 H22 N2 O5
• SMILES: O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.[O-]C(=O)c1ccc(N(=O)=O)cc1
• 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: 5.8311 ± 0.0002 Å
• b: 12.9695 ± 0.0004 Å
• c: 23.552 ± 0.0009 Å
• α: 90°
• β: 94.839 ± 0.003°
• γ: 90°
• Cell volume: 1774.81 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No