Information card for entry 7154837

Structure parameters

• Formula: C19 H21 N
• Calculated formula: C19 H21 N
• SMILES: n1c(C23CC4CC(C2)CC(C4)C3)cc2ccccc2c1
• Title of publication: Palladium-catalyzed enolate arylation as a key C-C bond-forming reaction for the synthesis of isoquinolines.
• Authors of publication: Pilgrim, Ben S.; Gatland, Alice E.; Esteves, Carlos H. A.; McTernan, Charlie T.; Jones, Geraint R.; Tatton, Matthew R.; Procopiou, Panayiotis A.; Donohoe, Timothy J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1065 - 1090
• a: 6.5458 ± 0.0001 Å
• b: 8.4459 ± 0.0002 Å
• c: 13.2079 ± 0.0003 Å
• α: 90°
• β: 99.9683 ± 0.0009°
• γ: 90°
• Cell volume: 719.18 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9287
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No