Information card for entry 7060153

Structure parameters

• Formula: C18 H18 F6 N O P
• Calculated formula: C18 H18 F6 N O P
• Title of publication: Synthesis and X-ray crystallographic analysis of free base and hexafluorophosphate salts of 3,4-dihydroisoquinolines from the Bischler‒Napieralski reaction
• Authors of publication: Puerto Galvis, Carlos E.; Granados, Cristian C.; Kouznetsov, Vladimir V.; Macías, Mario A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1565 - 1572
• a: 9.8217 ± 0.0009 Å
• b: 9.8217 ± 0.0009 Å
• c: 32.6 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2723.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No