Information card for entry 4500640

Structure parameters

• Formula: C11 H18 I2 N O
• Calculated formula: C11 H18 I2 N O
• SMILES: [I-].I[I-]I.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: 7.6416 ± 0.0002 Å
• b: 25.5067 ± 0.0005 Å
• c: 7.8781 ± 0.0002 Å
• α: 90°
• β: 104.173 ± 0.003°
• γ: 90°
• Cell volume: 1488.8 ± 0.06 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: 0.0573
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No