Information card for entry 4500627

Structure parameters

• Formula: C11 H21 N O6 S
• Calculated formula: C11 H21 N O6 S
• SMILES: O.S(=O)(=O)([O-])O.O[C@H](c1ccccc1)[C@@H]([NH+](C)C)C.O.S(=O)(=O)([O-])O.O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C
• 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: 5.8927 ± 0.0002 Å
• b: 17.3398 ± 0.0005 Å
• c: 13.7513 ± 0.0004 Å
• α: 90°
• β: 95.424 ± 0.002°
• γ: 90°
• Cell volume: 1398.79 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No