Information card for entry 2239469

Structure parameters

• Chemical name: (3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium tetrafluoridoborate
• Formula: C24 H24 B F4 N
• Calculated formula: C24 H24 B F4 N
• SMILES: C1=[N+]([C@@H]([C@H](c2ccccc12)c1ccccc1)C)[C@H](C)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: (3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-2-[(<i>R</i>)-1-phenylethyl]-3,4-dihydroisoquinolin-2-ium tetrafluoridoborate
• Authors of publication: Ben Ali, Karim; Retailleau, Pascal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o255
• a: 9.367 ± 0.004 Å
• b: 9.367 ± 0.004 Å
• c: 49.137 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4311 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes