Information card for entry 4500625

Structure parameters

• Formula: C12 H21 N O4 S
• Calculated formula: C12 H21 N O4 S
• SMILES: S(=O)(=O)([O-])C.S(=O)(=O)([O-])C.O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C.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: 5.7618 ± 0.0003 Å
• b: 17.4809 ± 0.0011 Å
• c: 13.7006 ± 0.0008 Å
• α: 90°
• β: 95.417 ± 0.005°
• γ: 90°
• Cell volume: 1373.78 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No