Information card for entry 7154839

Structure parameters

• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: O=n1c(c2ccccc2)c(C)c2c(c1)cccc2
• 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: 6.019 ± 0.0001 Å
• b: 8.0659 ± 0.0002 Å
• c: 23.9029 ± 0.0005 Å
• α: 90°
• β: 91.3683 ± 0.0011°
• γ: 90°
• Cell volume: 1160.12 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0608
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9517
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No