Information card for entry 7154840

Structure parameters

• Formula: C18 H14 Br N
• Calculated formula: C18 H14 Br N
• SMILES: BrC(=C)Cc1c2ccccc2cnc1c1ccccc1
• 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: 8.8066 ± 0.0001 Å
• b: 13.3703 ± 0.0002 Å
• c: 12.5739 ± 0.0002 Å
• α: 90°
• β: 105.106 ± 0.0005°
• γ: 90°
• Cell volume: 1429.38 ± 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No