Information card for entry 2214614

Structure parameters

• Chemical name: (3<i>R</i>,4S)-2-Isopropyl-3-methyl-4-phenyl-3,4-dihydroisoquinolinium iodide
• Formula: C19 H22 I N
• Calculated formula: C19 H22 I N
• SMILES: [I-].C1=[N+]([C@@H]([C@H](c2ccccc12)c1ccccc1)C)C(C)C
• Title of publication: (3<i>R</i>,4<i>S</i>)-2-Isopropyl-3-methyl-4-phenyl-3,4-dihydroisoquinolinium iodide
• Authors of publication: Ben Ali, Karim; Chiaroni, Angèle; Bohe, Luis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3355 - o3355
• a: 9.773 ± 0.004 Å
• b: 9.773 ± 0.004 Å
• c: 32.63 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2699 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes