Information card for entry 4500643

Structure parameters

• Formula: C17 H24 N O5.5 S
• Calculated formula: C17 H24 N O5.5 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)cc1.S(=O)(=O)([O-])c1ccc(O)cc1.O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C.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: 10.2179 ± 0.0003 Å
• b: 13.6409 ± 0.0004 Å
• c: 15.0037 ± 0.0004 Å
• α: 64.086 ± 0.003°
• β: 87.575 ± 0.002°
• γ: 72.856 ± 0.002°
• Cell volume: 1788.26 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No