Information card for entry 4500641

Structure parameters

• Formula: C11 H18 I N O
• Calculated formula: C11 H18 I N O
• SMILES: [I-].O[C@@H](c1ccccc1)[C@H]([NH+](C)C)C.[I-].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: 7.6216 ± 0.0004 Å
• b: 7.6754 ± 0.0004 Å
• c: 11.0946 ± 0.0005 Å
• α: 83.537 ± 0.004°
• β: 84.005 ± 0.005°
• γ: 70.642 ± 0.005°
• Cell volume: 606.88 ± 0.06 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: 0.0228
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No