Information card for entry 4024156

Structure parameters

• Common name: trans 5,6,7,8-tetrahydro-6,8-diphenylisoquinoline hydrochloride
• Chemical name: trans 5,6,7,8-tetrahydro-6,8-diphenylisoquinoline hydrochloride
• Formula: C21 H20 Cl N
• Calculated formula: C21 H20 Cl N
• SMILES: [Cl-].[nH+]1ccc2C[C@H](C[C@@H](c2c1)c1ccccc1)c1ccccc1.[Cl-].[nH+]1ccc2C[C@@H](C[C@H](c2c1)c1ccccc1)c1ccccc1
• Title of publication: Superacidic Activation of Quinoline and Isoquinoline; Their Reactions with Cyclohexane and Benzene
• Authors of publication: Konstantin Yu. Koltunov; G.K. Surya Prakash; Golam Rasul; George A. Olah
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7394 - 7397
• a: 14.549 ± 0.002 Å
• b: 8.871 ± 0.001 Å
• c: 15.167 ± 0.003 Å
• α: 90°
• β: 118.49 ± 0.003°
• γ: 90°
• Cell volume: 1720.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No