Information card for entry 7119581

Structure parameters

• Chemical name: 4-((3-Methyl-2,3-dihydrobenzofuran-3-yl)methyl)-3-phenylisoquinoline
• Formula: C25 H21 N O
• Calculated formula: C25 H21 N O
• SMILES: n1c(c(C[C@@]2(c3ccccc3OC2)C)c2c(c1)cccc2)c1ccccc1
• Title of publication: Palladium-catalyzed domino Heck/intermolecular cross-coupling: efficient synthesis of 4-alkylated isoquinoline derivatives.
• Authors of publication: Yao, Tuanli; Liu, Tao; Zhang, Changhui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 15
• Pages of publication: 2386 - 2389
• a: 7.1675 ± 0.0004 Å
• b: 13.1365 ± 0.0008 Å
• c: 10.0074 ± 0.0006 Å
• α: 90°
• β: 101.075 ± 0.0019°
• γ: 90°
• Cell volume: 924.71 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No