Information card for entry 2004788

Structure parameters

• Chemical name: 2-phenyl-4,5-dimethoxy-2,7,8,9-tetrahydroisoquinolinium
• Formula: C17 H19 N O2
• Calculated formula: C17 H19 N O2
• SMILES: COc1cc2c(cc1OC)CCN[C@@H]2c1ccccc1
• Title of publication: X-ray Structure Investigations of Potential β-Blockers. II. 6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
• Journal of publication: Acta Crystallographica C
• Year of publication: 1996
• Journal volume: 52
• Pages of publication: 1038 - 1040
• a: 6.11 ± 0.001 Å
• b: 14.106 ± 0.001 Å
• c: 16.609 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1431.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1221
• Weighted residual factors for significantly intense reflections: 0.1055
• Goodness-of-fit parameter for all reflections: 1.276
• Goodness-of-fit parameter for significantly intense reflections: 1.275
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No